Daily Papers

Branches swaying in the breeze, flags rippling in the wind, and boats rocking on the water all show how aerodynamics shape natural motion -- an effect crucial for realism in vision and graphics. In this paper, we present Gaussian Swaying, a surface-based framework for aerodynamic simulation using 3D Gaussians. Unlike mesh-based methods that require costly meshing, or particle-based approaches that rely on discrete positional data, Gaussian Swaying models surfaces continuously with 3D Gaussians, enabling efficient and fine-grained aerodynamic interaction. Our framework unifies simulation and rendering on the same representation: Gaussian patches, which support force computation for dynamics while simultaneously providing normals for lightweight shading. Comprehensive experiments on both synthetic and real-world datasets across multiple metrics demonstrate that Gaussian Swaying achieves state-of-the-art performance and efficiency, offering a scalable approach for realistic aerodynamic scene simulation.

Large language models (LLMs) have achieved significant performance gains via scaling up model sizes and/or data. However, recent evidence suggests diminishing returns from such approaches, motivating scaling the computation spent at inference time. Existing inference-time scaling methods, usually with reward models, cast the task as a search problem, which tends to be vulnerable to reward hacking as a consequence of approximation errors in reward models. In this paper, we instead cast inference-time scaling as a probabilistic inference task and leverage sampling-based techniques to explore the typical set of the state distribution of a state-space model with an approximate likelihood, rather than optimize for its mode directly. We propose a novel inference-time scaling approach by adapting particle-based Monte Carlo methods to this task. Our empirical evaluation demonstrates that our methods have a 4-16x better scaling rate over our deterministic search counterparts on various challenging mathematical reasoning tasks. Using our approach, we show that Qwen2.5-Math-1.5B-Instruct can surpass GPT-4o accuracy in only 4 rollouts, while Qwen2.5-Math-7B-Instruct scales to o1 level accuracy in only 32 rollouts. Our work not only presents an effective method to inference-time scaling, but also connects the rich literature in probabilistic inference with inference-time scaling of LLMs to develop more robust algorithms in future work. Code and further information is available at https://probabilistic-inference-scaling.github.io.

We introduce Gaussian-Flow, a novel point-based approach for fast dynamic scene reconstruction and real-time rendering from both multi-view and monocular videos. In contrast to the prevalent NeRF-based approaches hampered by slow training and rendering speeds, our approach harnesses recent advancements in point-based 3D Gaussian Splatting (3DGS). Specifically, a novel Dual-Domain Deformation Model (DDDM) is proposed to explicitly model attribute deformations of each Gaussian point, where the time-dependent residual of each attribute is captured by a polynomial fitting in the time domain, and a Fourier series fitting in the frequency domain. The proposed DDDM is capable of modeling complex scene deformations across long video footage, eliminating the need for training separate 3DGS for each frame or introducing an additional implicit neural field to model 3D dynamics. Moreover, the explicit deformation modeling for discretized Gaussian points ensures ultra-fast training and rendering of a 4D scene, which is comparable to the original 3DGS designed for static 3D reconstruction. Our proposed approach showcases a substantial efficiency improvement, achieving a 5times faster training speed compared to the per-frame 3DGS modeling. In addition, quantitative results demonstrate that the proposed Gaussian-Flow significantly outperforms previous leading methods in novel view rendering quality. Project page: https://nju-3dv.github.io/projects/Gaussian-Flow

Differentiable particle filters are an emerging class of sequential Bayesian inference techniques that use neural networks to construct components in state space models. Existing approaches are mostly based on offline supervised training strategies. This leads to the delay of the model deployment and the obtained filters are susceptible to distribution shift of test-time data. In this paper, we propose an online learning framework for differentiable particle filters so that model parameters can be updated as data arrive. The technical constraint is that there is no known ground truth state information in the online inference setting. We address this by adopting an unsupervised loss to construct the online model updating procedure, which involves a sequence of filtering operations for online maximum likelihood-based parameter estimation. We empirically evaluate the effectiveness of the proposed method, and compare it with supervised learning methods in simulation settings including a multivariate linear Gaussian state-space model and a simulated object tracking experiment.

In this work, we significantly enhance masked particle modeling (MPM), a self-supervised learning scheme for constructing highly expressive representations of unordered sets relevant to developing foundation models for high-energy physics. In MPM, a model is trained to recover the missing elements of a set, a learning objective that requires no labels and can be applied directly to experimental data. We achieve significant performance improvements over previous work on MPM by addressing inefficiencies in the implementation and incorporating a more powerful decoder. We compare several pre-training tasks and introduce new reconstruction methods that utilize conditional generative models without data tokenization or discretization. We show that these new methods outperform the tokenized learning objective from the original MPM on a new test bed for foundation models for jets, which includes using a wide variety of downstream tasks relevant to jet physics, such as classification, secondary vertex finding, and track identification.

Particle tracking is crucial for almost all physics analysis programs at the Large Hadron Collider. Deep learning models are pervasively used in particle tracking related tasks. However, the current practice is to design and train one deep learning model for one task with supervised learning techniques. The trained models work well for tasks they are trained on but show no or little generalization capabilities. We propose to unify these models with a language model. In this paper, we present a tokenized detector representation that allows us to train a BERT model for particle tracking. The trained BERT model, namely TrackingBERT, offers latent detector module embedding that can be used for other tasks. This work represents the first step towards developing a foundational model for particle detector understanding.

We combine beam search with the probabilistic pruning technique of nucleus sampling to create two deterministic nucleus search algorithms for natural language generation. The first algorithm, p-exact search, locally prunes the next-token distribution and performs an exact search over the remaining space. The second algorithm, dynamic beam search, shrinks and expands the beam size according to the entropy of the candidate's probability distribution. Despite the probabilistic intuition behind nucleus search, experiments on machine translation and summarization benchmarks show that both algorithms reach the same performance levels as standard beam search.

Rapid advancement of machine learning solutions has often coincided with the production of a test public data set. Such datasets reduce the largest barrier to entry for tackling a problem -- procuring data -- while also providing a benchmark to compare different solutions. Furthermore, large datasets have been used to train high-performing feature finders which are then used in new approaches to problems beyond that initially defined. In order to encourage the rapid development in the analysis of data collected using liquid argon time projection chambers, a class of particle detectors used in high energy physics experiments, we have produced the PILArNet, first 2D and 3D open dataset to be used for a couple of key analysis tasks. The initial dataset presented in this paper contains 300,000 samples simulated and recorded in three different volume sizes. The dataset is stored efficiently in sparse 2D and 3D matrix format with auxiliary information about simulated particles in the volume, and is made available for public research use. In this paper we describe the dataset, tasks, and the method used to procure the sample.

At high-energy collider experiments, generative models can be used for a wide range of tasks, including fast detector simulations, unfolding, searches of physics beyond the Standard Model, and inference tasks. In particular, it has been demonstrated that score-based diffusion models can generate high-fidelity and accurate samples of jets or collider events. This work expands on previous generative models in three distinct ways. First, our model is trained to generate entire collider events, including all particle species with complete kinematic information. We quantify how well the model learns event-wide constraints such as the conservation of momentum and discrete quantum numbers. We focus on the events at the future Electron-Ion Collider, but we expect that our results can be extended to proton-proton and heavy-ion collisions. Second, previous generative models often relied on image-based techniques. The sparsity of the data can negatively affect the fidelity and sampling time of the model. We address these issues using point clouds and a novel architecture combining edge creation with transformer modules called Point Edge Transformers. Third, we adapt the foundation model OmniLearn, to generate full collider events. This approach may indicate a transition toward adapting and fine-tuning foundation models for downstream tasks instead of training new models from scratch.

Jet tagging is a critical yet challenging classification task in particle physics. While deep learning has transformed jet tagging and significantly improved performance, the lack of a large-scale public dataset impedes further enhancement. In this work, we present JetClass, a new comprehensive dataset for jet tagging. The JetClass dataset consists of 100 M jets, about two orders of magnitude larger than existing public datasets. A total of 10 types of jets are simulated, including several types unexplored for tagging so far. Based on the large dataset, we propose a new Transformer-based architecture for jet tagging, called Particle Transformer (ParT). By incorporating pairwise particle interactions in the attention mechanism, ParT achieves higher tagging performance than a plain Transformer and surpasses the previous state-of-the-art, ParticleNet, by a large margin. The pre-trained ParT models, once fine-tuned, also substantially enhance the performance on two widely adopted jet tagging benchmarks. The dataset, code and models are publicly available at https://github.com/jet-universe/particle_transformer.

We present a transformer architecture-based foundation model for tasks at high-energy particle colliders such as the Large Hadron Collider. We train the model to classify jets using a self-supervised strategy inspired by the Joint Embedding Predictive Architecture. We use the JetClass dataset containing 100M jets of various known particles to pre-train the model with a data-centric approach -- the model uses a fraction of the jet constituents as the context to predict the embeddings of the unseen target constituents. Our pre-trained model fares well with other datasets for standard classification benchmark tasks. We test our model on two additional downstream tasks: top tagging and differentiating light-quark jets from gluon jets. We also evaluate our model with task-specific metrics and baselines and compare it with state-of-the-art models in high-energy physics. Project site: https://hep-jepa.github.io/

Inference-Time Scaling (ITS) improves language models by allocating more computation at generation time. Particle Filtering (PF) has emerged as a strong ITS method for complex mathematical reasoning tasks, but it is vulnerable when guided by process reward models, which often assign overconfident scores early in the reasoning process. This causes PF to suffer from premature exploitation: it myopically commits to locally promising trajectories, prunes potentially correct hypotheses, and converges to suboptimal solutions. This failure mode, known as particle impoverishment, is especially severe under constrained computational budgets. To address this, we analyze the problem and identify two root causes: a lack of diversity in the particle set due to overconfident resampling and consequent inability to assess the potential of a reasoning path. We introduce Entropic Particle Filtering (ePF), an algorithm that integrates two new techniques to solve these issues. The first technique, Entropic Annealing (EA), directly mitigates particle impoverishment by monitoring search diversity via entropy; when diversity drops, it intervenes by dynamically annealing the resampling distribution to preserve exploration. The second, an enhancement called Look-ahead Modulation (LaM), adds a predictive guide to evaluate a state's potential based on its successors. On several challenging math benchmarks, ePF significantly outperforms strong baselines and achieves up to a 50 % relative improvement in task reward. Together, these methods improve PF's resilience by balancing the exploration of diverse solution spaces with the exploitation of high-reward regions, ultimately leading to higher-quality solutions.

Combinatorial inverse problems in high energy physics span enormous algorithmic challenges. This work presents a new deep learning driven clustering algorithm that utilizes a space-time non-local trainable graph constructor, a graph neural network, and a set transformer. The model is trained with loss functions at the graph node, edge and object level, including contrastive learning and meta-supervision. The algorithm can be applied to problems such as charged particle tracking, calorimetry, pile-up discrimination, jet physics, and beyond. We showcase the effectiveness of this cutting-edge AI approach through particle tracking simulations. The code is available online.

Scientific paper retrieval is essential for supporting literature discovery and research. While dense retrieval methods demonstrate effectiveness in general-purpose tasks, they often fail to capture fine-grained scientific concepts that are essential for accurate understanding of scientific queries. Recent studies also use large language models (LLMs) for query understanding; however, these methods often lack grounding in corpus-specific knowledge and may generate unreliable or unfaithful content. To overcome these limitations, we propose SemRank, an effective and efficient paper retrieval framework that combines LLM-guided query understanding with a concept-based semantic index. Each paper is indexed using multi-granular scientific concepts, including general research topics and detailed key phrases. At query time, an LLM identifies core concepts derived from the corpus to explicitly capture the query's information need. These identified concepts enable precise semantic matching, significantly enhancing retrieval accuracy. Experiments show that SemRank consistently improves the performance of various base retrievers, surpasses strong existing LLM-based baselines, and remains highly efficient.

Large language models (LLMs) have shown promise in automating scientific hypothesis generation, yet existing approaches primarily yield coarse-grained hypotheses lacking critical methodological and experimental details. We introduce and formally define the novel task of fine-grained scientific hypothesis discovery, which entails generating detailed, experimentally actionable hypotheses from coarse initial research directions. We frame this as a combinatorial optimization problem and investigate the upper limits of LLMs' capacity to solve it when maximally leveraged. Specifically, we explore four foundational questions: (1) how to best harness an LLM's internal heuristics to formulate the fine-grained hypothesis it itself would judge as the most promising among all the possible hypotheses it might generate, based on its own internal scoring-thus defining a latent reward landscape over the hypothesis space; (2) whether such LLM-judged better hypotheses exhibit stronger alignment with ground-truth hypotheses; (3) whether shaping the reward landscape using an ensemble of diverse LLMs of similar capacity yields better outcomes than defining it with repeated instances of the strongest LLM among them; and (4) whether an ensemble of identical LLMs provides a more reliable reward landscape than a single LLM. To address these questions, we propose a hierarchical search method that incrementally proposes and integrates details into the hypothesis, progressing from general concepts to specific experimental configurations. We show that this hierarchical process smooths the reward landscape and enables more effective optimization. Empirical evaluations on a new benchmark of expert-annotated fine-grained hypotheses from recent chemistry literature show that our method consistently outperforms strong baselines.

Scene representations using 3D Gaussian primitives have produced excellent results in modeling the appearance of static and dynamic 3D scenes. Many graphics applications, however, demand the ability to manipulate both the appearance and the physical properties of objects. We introduce Feature Splatting, an approach that unifies physics-based dynamic scene synthesis with rich semantics from vision language foundation models that are grounded by natural language. Our first contribution is a way to distill high-quality, object-centric vision-language features into 3D Gaussians, that enables semi-automatic scene decomposition using text queries. Our second contribution is a way to synthesize physics-based dynamics from an otherwise static scene using a particle-based simulator, in which material properties are assigned automatically via text queries. We ablate key techniques used in this pipeline, to illustrate the challenge and opportunities in using feature-carrying 3D Gaussians as a unified format for appearance, geometry, material properties and semantics grounded on natural language. Project website: https://feature-splatting.github.io/

There has been a surge of interest in harnessing the reasoning capabilities of Large Language Models (LLMs) to accelerate scientific discovery. While existing approaches rely on grounding the discovery process within the relevant literature, effectiveness varies significantly with the quality and nature of the retrieved literature. We address the challenge of retrieving prior work whose concepts can inspire solutions for a given research problem, a task we define as Methodology Inspiration Retrieval (MIR). We construct a novel dataset tailored for training and evaluating retrievers on MIR, and establish baselines. To address MIR, we build the Methodology Adjacency Graph (MAG); capturing methodological lineage through citation relationships. We leverage MAG to embed an "intuitive prior" into dense retrievers for identifying patterns of methodological inspiration beyond superficial semantic similarity. This achieves significant gains of +5.4 in Recall@3 and +7.8 in Mean Average Precision (mAP) over strong baselines. Further, we adapt LLM-based re-ranking strategies to MIR, yielding additional improvements of +4.5 in Recall@3 and +4.8 in mAP. Through extensive ablation studies and qualitative analyses, we exhibit the promise of MIR in enhancing automated scientific discovery and outline avenues for advancing inspiration-driven retrieval.

For robots to robustly understand and interact with the physical world, it is highly beneficial to have a comprehensive representation - modelling geometry, physics, and visual observations - that informs perception, planning, and control algorithms. We propose a novel dual Gaussian-Particle representation that models the physical world while (i) enabling predictive simulation of future states and (ii) allowing online correction from visual observations in a dynamic world. Our representation comprises particles that capture the geometrical aspect of objects in the world and can be used alongside a particle-based physics system to anticipate physically plausible future states. Attached to these particles are 3D Gaussians that render images from any viewpoint through a splatting process thus capturing the visual state. By comparing the predicted and observed images, our approach generates visual forces that correct the particle positions while respecting known physical constraints. By integrating predictive physical modelling with continuous visually-derived corrections, our unified representation reasons about the present and future while synchronizing with reality. Our system runs in realtime at 30Hz using only 3 cameras. We validate our approach on 2D and 3D tracking tasks as well as photometric reconstruction quality. Videos are found at https://embodied-gaussians.github.io/.

We propose masked particle modeling (MPM) as a self-supervised method for learning generic, transferable, and reusable representations on unordered sets of inputs for use in high energy physics (HEP) scientific data. This work provides a novel scheme to perform masked modeling based pre-training to learn permutation invariant functions on sets. More generally, this work provides a step towards building large foundation models for HEP that can be generically pre-trained with self-supervised learning and later fine-tuned for a variety of down-stream tasks. In MPM, particles in a set are masked and the training objective is to recover their identity, as defined by a discretized token representation of a pre-trained vector quantized variational autoencoder. We study the efficacy of the method in samples of high energy jets at collider physics experiments, including studies on the impact of discretization, permutation invariance, and ordering. We also study the fine-tuning capability of the model, showing that it can be adapted to tasks such as supervised and weakly supervised jet classification, and that the model can transfer efficiently with small fine-tuning data sets to new classes and new data domains.

Among the most important properties of algorithms investigated in computer science are soundness, completeness, and complexity. These properties, however, are rarely analyzed for the vast collection of recently proposed methods for planning with large language models. In this work, we alleviate this gap. We analyse these properties of using LLMs for planning and highlight that recent trends abandon both soundness and completeness for the sake of inefficiency. We propose a significantly more efficient approach that can, at the same time, maintain both soundness and completeness. We exemplify on four representative search problems, comparing to the LLM-based solutions from the literature that attempt to solve these problems. We show that by using LLMs to produce the code for the search components we can solve the entire datasets with 100\% accuracy with only a few calls to the LLM. We argue for a responsible use of compute resources; urging research community to investigate sound and complete LLM-based approaches that uphold efficiency.

Paper search is an important activity for researchers, typically involving using a query with description of a topic to find relevant papers. As research deepens, paper search requirements may become more flexible, sometimes involving specific details such as module configuration rather than being limited to coarse-grained topics. However, previous paper search systems are unable to meet these flexible-grained requirements, as these systems mainly collect paper abstracts to construct index of corpus, which lack detailed information to support retrieval by finer-grained queries. In this work, we propose PaperRegister, consisted of offline hierarchical indexing and online adaptive retrieval, transforming traditional abstract-based index into hierarchical index tree for paper search, thereby supporting queries at flexible granularity. Experiments on paper search tasks across a range of granularity demonstrate that PaperRegister achieves the state-of-the-art performance, and particularly excels in fine-grained scenarios, highlighting the good potential as an effective solution for flexible-grained paper search in real-world applications. Code for this work is in https://github.com/Li-Z-Q/PaperRegister.

Large language models (LLMs) have rapidly evolved from text generators into powerful problem solvers. Yet, many open tasks demand critical thinking, multi-source, and verifiable outputs, which are beyond single-shot prompting or standard retrieval-augmented generation. Recently, numerous studies have explored Deep Research (DR), which aims to combine the reasoning capabilities of LLMs with external tools, such as search engines, thereby empowering LLMs to act as research agents capable of completing complex, open-ended tasks. This survey presents a comprehensive and systematic overview of deep research systems, including a clear roadmap, foundational components, practical implementation techniques, important challenges, and future directions. Specifically, our main contributions are as follows: (i) we formalize a three-stage roadmap and distinguish deep research from related paradigms; (ii) we introduce four key components: query planning, information acquisition, memory management, and answer generation, each paired with fine-grained sub-taxonomies; (iii) we summarize optimization techniques, including prompting, supervised fine-tuning, and agentic reinforcement learning; and (iv) we consolidate evaluation criteria and open challenges, aiming to guide and facilitate future development. As the field of deep research continues to evolve rapidly, we are committed to continuously updating this survey to reflect the latest progress in this area.

In physics, Lagrangians provide a systematic way to describe laws governing physical systems. In the context of particle physics, they encode the interactions and behavior of the fundamental building blocks of our universe. By treating Lagrangians as complex, rule-based constructs similar to linguistic expressions, we trained a transformer model -- proven to be effective in natural language tasks -- to predict the Lagrangian corresponding to a given list of particles. We report on the transformer's performance in constructing Lagrangians respecting the Standard Model SU(3)times SU(2)times U(1) gauge symmetries. The resulting model is shown to achieve high accuracies (over 90\%) with Lagrangians up to six matter fields, with the capacity to generalize beyond the training distribution, albeit within architectural constraints. We show through an analysis of input embeddings that the model has internalized concepts such as group representations and conjugation operations as it learned to generate Lagrangians. We make the model and training datasets available to the community. An interactive demonstration can be found at: https://huggingface.co/spaces/JoseEliel/generate-lagrangians.

Dense retrieval has become a prominent method to obtain relevant context or world knowledge in open-domain NLP tasks. When we use a learned dense retriever on a retrieval corpus at inference time, an often-overlooked design choice is the retrieval unit in which the corpus is indexed, e.g. document, passage, or sentence. We discover that the retrieval unit choice significantly impacts the performance of both retrieval and downstream tasks. Distinct from the typical approach of using passages or sentences, we introduce a novel retrieval unit, proposition, for dense retrieval. Propositions are defined as atomic expressions within text, each encapsulating a distinct factoid and presented in a concise, self-contained natural language format. We conduct an empirical comparison of different retrieval granularity. Our results reveal that proposition-based retrieval significantly outperforms traditional passage or sentence-based methods in dense retrieval. Moreover, retrieval by proposition also enhances the performance of downstream QA tasks, since the retrieved texts are more condensed with question-relevant information, reducing the need for lengthy input tokens and minimizing the inclusion of extraneous, irrelevant information.

Ranking is a fundamental and popular problem in search. However, existing ranking algorithms usually restrict the granularity of ranking to full passages or require a specific dense index for each desired level of granularity. Such lack of flexibility in granularity negatively affects many applications that can benefit from more granular ranking, such as sentence-level ranking for open-domain question-answering, or proposition-level ranking for attribution. In this work, we introduce the idea of any-granularity ranking, which leverages multi-vector embeddings to rank at varying levels of granularity while maintaining encoding at a single (coarser) level of granularity. We propose a multi-granular contrastive loss for training multi-vector approaches, and validate its utility with both sentences and propositions as ranking units. Finally, we demonstrate the application of proposition-level ranking to post-hoc citation addition in retrieval-augmented generation, surpassing the performance of prompt-driven citation generation.

Scientific knowledge is growing rapidly, making it challenging to track progress and high-level conceptual links across broad disciplines. While existing tools like citation networks and search engines make it easy to access a few related papers, they fundamentally lack the flexible abstraction needed to represent the density of activity in various scientific subfields. We motivate SCIENCE HIERARCHOGRAPHY, the goal of organizing scientific literature into a high-quality hierarchical structure that allows for the categorization of scientific work across varying levels of abstraction, from very broad fields to very specific studies. Such a representation can provide insights into which fields are well-explored and which are under-explored. To achieve the goals of SCIENCE HIERARCHOGRAPHY, we develop a range of algorithms. Our primary approach combines fast embedding-based clustering with LLM-based prompting to balance the computational efficiency of embedding methods with the semantic precision offered by LLM prompting. We demonstrate that this approach offers the best trade-off between quality and speed compared to methods that heavily rely on LLM prompting, such as iterative tree construction with LLMs. To better reflect the interdisciplinary and multifaceted nature of research papers, our hierarchy captures multiple dimensions of categorization beyond simple topic labels. We evaluate the utility of our framework by assessing how effectively an LLM-based agent can locate target papers using the hierarchy. Results show that this structured approach enhances interpretability, supports trend discovery, and offers an alternative pathway for exploring scientific literature beyond traditional search methods. Code, data and demo: https://github.com/JHU-CLSP/science-hierarchography{https://github.com/JHU-CLSP/science-hierarchography}

We endow Large Language Models (LLMs) with fine-grained self-evaluation to refine multi-step reasoning inference. We propose an effective prompting approach that integrates self-evaluation guidance through stochastic beam search. Our approach explores the reasoning search space using a well-calibrated automatic criterion. This enables an efficient search to produce higher-quality final predictions. With the self-evaluation guided stochastic beam search, we also balance the quality-diversity trade-off in the generation of reasoning chains. This allows our approach to adapt well with majority voting and surpass the corresponding Codex-backboned baselines by 6.34%, 9.56%, and 5.46% on the GSM8K, AQuA, and StrategyQA benchmarks, respectively, in few-shot accuracy. Analysis of our decompositional reasoning finds it pinpoints logic failures and leads to higher consistency and robustness. Our code is publicly available at https://github.com/YuxiXie/SelfEval-Guided-Decoding.

Knowledge-intensive language tasks require NLP systems to both provide the correct answer and retrieve supporting evidence for it in a given corpus. Autoregressive language models are emerging as the de-facto standard for generating answers, with newer and more powerful systems emerging at an astonishing pace. In this paper we argue that all this (and future) progress can be directly applied to the retrieval problem with minimal intervention to the models' architecture. Previous work has explored ways to partition the search space into hierarchical structures and retrieve documents by autoregressively generating their unique identifier. In this work we propose an alternative that doesn't force any structure in the search space: using all ngrams in a passage as its possible identifiers. This setup allows us to use an autoregressive model to generate and score distinctive ngrams, that are then mapped to full passages through an efficient data structure. Empirically, we show this not only outperforms prior autoregressive approaches but also leads to an average improvement of at least 10 points over more established retrieval solutions for passage-level retrieval on the KILT benchmark, establishing new state-of-the-art downstream performance on some datasets, while using a considerably lighter memory footprint than competing systems. Code and pre-trained models at https://github.com/facebookresearch/SEAL.

We present a new scientific document similarity model based on matching fine-grained aspects of texts. To train our model, we exploit a naturally-occurring source of supervision: sentences in the full-text of papers that cite multiple papers together (co-citations). Such co-citations not only reflect close paper relatedness, but also provide textual descriptions of how the co-cited papers are related. This novel form of textual supervision is used for learning to match aspects across papers. We develop multi-vector representations where vectors correspond to sentence-level aspects of documents, and present two methods for aspect matching: (1) A fast method that only matches single aspects, and (2) a method that makes sparse multiple matches with an Optimal Transport mechanism that computes an Earth Mover's Distance between aspects. Our approach improves performance on document similarity tasks in four datasets. Further, our fast single-match method achieves competitive results, paving the way for applying fine-grained similarity to large scientific corpora. Code, data, and models available at: https://github.com/allenai/aspire

Large language models (LLMs) have rapidly advanced and are increasingly capable of tackling complex scientific problems, including those in physics. Despite this progress, current LLMs often fail to emulate the concise, principle-based reasoning characteristic of human experts, instead generating lengthy and opaque solutions. This discrepancy highlights a crucial gap in their ability to apply core physical principles for efficient and interpretable problem solving. To systematically investigate this limitation, we introduce PhySense, a novel principle-based physics reasoning benchmark designed to be easily solvable by experts using guiding principles, yet deceptively difficult for LLMs without principle-first reasoning. Our evaluation across multiple state-of-the-art LLMs and prompt types reveals a consistent failure to align with expert-like reasoning paths, providing insights for developing AI systems with efficient, robust and interpretable principle-based scientific reasoning.

Many fields use search algorithms, which automatically explore a search space to find high-performing solutions: chemists search through the space of molecules to discover new drugs; engineers search for stronger, cheaper, safer designs, scientists search for models that best explain data, etc. The goal of search algorithms has traditionally been to return the single highest-performing solution in a search space. Here we describe a new, fundamentally different type of algorithm that is more useful because it provides a holistic view of how high-performing solutions are distributed throughout a search space. It creates a map of high-performing solutions at each point in a space defined by dimensions of variation that a user gets to choose. This Multi-dimensional Archive of Phenotypic Elites (MAP-Elites) algorithm illuminates search spaces, allowing researchers to understand how interesting attributes of solutions combine to affect performance, either positively or, equally of interest, negatively. For example, a drug company may wish to understand how performance changes as the size of molecules and their cost-to-produce vary. MAP-Elites produces a large diversity of high-performing, yet qualitatively different solutions, which can be more helpful than a single, high-performing solution. Interestingly, because MAP-Elites explores more of the search space, it also tends to find a better overall solution than state-of-the-art search algorithms. We demonstrate the benefits of this new algorithm in three different problem domains ranging from producing modular neural networks to designing simulated and real soft robots. Because MAP- Elites (1) illuminates the relationship between performance and dimensions of interest in solutions, (2) returns a set of high-performing, yet diverse solutions, and (3) improves finding a single, best solution, it will advance science and engineering.

In this paper, we present a novel approach to knowledge extraction and retrieval using Natural Language Processing (NLP) techniques for material science. Our goal is to automatically mine structured knowledge from millions of research articles in the field of polycrystalline materials and make it easily accessible to the broader community. The proposed method leverages NLP techniques such as entity recognition and document classification to extract relevant information and build an extensive knowledge base, from a collection of 9.5 Million publications. The resulting knowledge base is integrated into a search engine, which enables users to search for information about specific materials, properties, and experiments with greater precision than traditional search engines like Google. We hope our results can enable material scientists quickly locate desired experimental procedures, compare their differences, and even inspire them to design new experiments. Our website will be available at Github https://github.com/Xianjun-Yang/PcMSP.git soon.

We study inference-time scaling for diffusion models, where the goal is to adapt a pre-trained model to new target distributions without retraining. Existing guidance-based methods are simple but introduce bias, while particle-based corrections suffer from weight degeneracy and high computational cost. We introduce DriftLite, a lightweight, training-free particle-based approach that steers the inference dynamics on the fly with provably optimal stability control. DriftLite exploits a previously unexplored degree of freedom in the Fokker-Planck equation between the drift and particle potential, and yields two practical instantiations: Variance- and Energy-Controlling Guidance (VCG/ECG) for approximating the optimal drift with minimal overhead. Across Gaussian mixture models, particle systems, and large-scale protein-ligand co-folding problems, DriftLite consistently reduces variance and improves sample quality over pure guidance and sequential Monte Carlo baselines. These results highlight a principled, efficient route toward scalable inference-time adaptation of diffusion models.

In recent years, particle-based variational inference (ParVI) methods such as Stein variational gradient descent (SVGD) have grown in popularity as scalable methods for Bayesian inference. Unfortunately, the properties of such methods invariably depend on hyperparameters such as the learning rate, which must be carefully tuned by the practitioner in order to ensure convergence to the target measure at a suitable rate. In this paper, we introduce a suite of new particle-based methods for scalable Bayesian inference based on coin betting, which are entirely learning-rate free. We illustrate the performance of our approach on a range of numerical examples, including several high-dimensional models and datasets, demonstrating comparable performance to other ParVI algorithms with no need to tune a learning rate.

Large language model (LLM) agents have demonstrated strong capabilities across diverse domains. However, designing high-performing agentic systems remains challenging. Existing agent search methods suffer from three major limitations: (1) an emphasis on optimizing agentic workflows while under-utilizing proven human-designed components such as memory, planning, and tool use; (2) high evaluation costs, as each newly generated agent must be fully evaluated on benchmarks; and (3) inefficient search in large search space. In this work, we introduce a comprehensive framework to address these challenges. First, We propose a hierarchical search space that jointly models agentic workflow and composable functional components, enabling richer agentic system designs. Building on this structured design space, we introduce a predictive value model that estimates agent performance given agentic system and task description, allowing for efficient, low-cost evaluation during the search process. Finally, we present a hierarchical Monte Carlo Tree Search (MCTS) strategy informed by uncertainty to guide the search. Experiments on seven benchmarks, covering embodied, math, web, tool, and game, show that our method achieves an average performance gain of 8.34\% over state-of-the-art baselines and exhibits faster search progress with steeper improvement trajectories. Code repo is available at https://github.com/Ericccc02/AgentSwift.

Particle gradient descent, which uses particles to represent a probability measure and performs gradient descent on particles in parallel, is widely used to optimize functions of probability measures. This paper considers particle gradient descent with a finite number of particles and establishes its theoretical guarantees to optimize functions that are displacement convex in measures. Concretely, for Lipschitz displacement convex functions defined on probability over R^d, we prove that O(1/epsilon^2) particles and O(d/epsilon^4) computations are sufficient to find the epsilon-optimal solutions. We further provide improved complexity bounds for optimizing smooth displacement convex functions. We demonstrate the application of our results for function approximation with specific neural architectures with two-dimensional inputs.

We present specialized Large Language Models for theoretical High-Energy Physics, obtained as 20 fine-tuned variants of the 8-billion parameter Llama-3.1 model. Each variant was trained on arXiv abstracts (through August 2024) from different combinations of hep-th, hep-ph and gr-qc. For a comparative study, we also trained models on datasets that contained abstracts from disparate fields such as the q-bio and cs categories. All models were fine-tuned using two distinct Low-Rank Adaptation fine-tuning approaches and varying dataset sizes, and outperformed the base model on hep-th abstract completion tasks. We compare performance against leading commercial LLMs (ChatGPT, Claude, Gemini, DeepSeek) and derive insights for further developing specialized language models for High-Energy Theoretical Physics.

There has recently been considerable interest in incorporating information retrieval into large language models (LLMs). Retrieval from a dynamically expanding external corpus of text allows a model to incorporate current events and can be viewed as a form of episodic memory. Here we demonstrate that pre-processing the external corpus into semi-structured ''atomic facts'' makes retrieval more efficient. More specifically, we demonstrate that our particular form of atomic facts improves performance on various question answering tasks when the amount of retrieved text is limited. Limiting the amount of retrieval reduces the size of the context and improves inference efficiency.

This paper introduces 26 guiding principles designed to streamline the process of querying and prompting large language models. Our goal is to simplify the underlying concepts of formulating questions for various scales of large language models, examining their abilities, and enhancing user comprehension on the behaviors of different scales of large language models when feeding into different prompts. Extensive experiments are conducted on LLaMA-1/2 (7B, 13B and 70B), GPT-3.5/4 to verify the effectiveness of the proposed principles on instructions and prompts design. We hope that this work can provide a better guide for researchers working on the prompting of large language models. Project page is available at https://github.com/VILA-Lab/ATLAS.

Novel machine learning methods for tabular data generation are often developed on small datasets which do not match the scale required for scientific applications. We investigate a recent proposal to use XGBoost as the function approximator in diffusion and flow-matching models on tabular data, which proved to be extremely memory intensive, even on tiny datasets. In this work, we conduct a critical analysis of the existing implementation from an engineering perspective, and show that these limitations are not fundamental to the method; with better implementation it can be scaled to datasets 370x larger than previously used. Our efficient implementation also unlocks scaling models to much larger sizes which we show directly leads to improved performance on benchmark tasks. We also propose algorithmic improvements that can further benefit resource usage and model performance, including multi-output trees which are well-suited to generative modeling. Finally, we present results on large-scale scientific datasets derived from experimental particle physics as part of the Fast Calorimeter Simulation Challenge. Code is available at https://github.com/layer6ai-labs/calo-forest.

Large Language Models (LLMs) exhibit strong potential in mathematical reasoning, yet their effectiveness is often limited by a shortage of high-quality queries. This limitation necessitates scaling up computational responses through self-generated data, yet current methods struggle due to spurious correlated data caused by ineffective exploration across all reasoning stages. To address such challenge, we introduce MARGE: Improving Math Reasoning with Guided Exploration, a novel method to address this issue and enhance mathematical reasoning through hit-guided exploration. MARGE systematically explores intermediate reasoning states derived from self-generated solutions, enabling adequate exploration and improved credit assignment throughout the reasoning process. Through extensive experiments across multiple backbone models and benchmarks, we demonstrate that MARGE significantly improves reasoning capabilities without requiring external annotations or training additional value models. Notably, MARGE improves both single-shot accuracy and exploration diversity, mitigating a common trade-off in alignment methods. These results demonstrate MARGE's effectiveness in enhancing mathematical reasoning capabilities and unlocking the potential of scaling self-generated training data. Our code and models are available at https://github.com/georgao35/MARGE{this link}.

We introduce PHYSICS, a comprehensive benchmark for university-level physics problem solving. It contains 1297 expert-annotated problems covering six core areas: classical mechanics, quantum mechanics, thermodynamics and statistical mechanics, electromagnetism, atomic physics, and optics. Each problem requires advanced physics knowledge and mathematical reasoning. We develop a robust automated evaluation system for precise and reliable validation. Our evaluation of leading foundation models reveals substantial limitations. Even the most advanced model, o3-mini, achieves only 59.9% accuracy, highlighting significant challenges in solving high-level scientific problems. Through comprehensive error analysis, exploration of diverse prompting strategies, and Retrieval-Augmented Generation (RAG)-based knowledge augmentation, we identify key areas for improvement, laying the foundation for future advancements.

The use of graph neural networks has produced significant advances in point cloud problems, such as those found in high energy physics. The question of how to produce a graph structure in these problems is usually treated as a matter of heuristics, employing fully connected graphs or K-nearest neighbors. In this work, we elevate this question to utmost importance as the Topology Problem. We propose an attention mechanism that allows a graph to be constructed in a learned space that handles geometrically the flow of relevance, providing one solution to the Topology Problem. We test this architecture, called GravNetNorm, on the task of top jet tagging, and show that it is competitive in tagging accuracy, and uses far fewer computational resources than all other comparable models.

Tracking pixels in videos is typically studied as an optical flow estimation problem, where every pixel is described with a displacement vector that locates it in the next frame. Even though wider temporal context is freely available, prior efforts to take this into account have yielded only small gains over 2-frame methods. In this paper, we revisit Sand and Teller's "particle video" approach, and study pixel tracking as a long-range motion estimation problem, where every pixel is described with a trajectory that locates it in multiple future frames. We re-build this classic approach using components that drive the current state-of-the-art in flow and object tracking, such as dense cost maps, iterative optimization, and learned appearance updates. We train our models using long-range amodal point trajectories mined from existing optical flow data that we synthetically augment with multi-frame occlusions. We test our approach in trajectory estimation benchmarks and in keypoint label propagation tasks, and compare favorably against state-of-the-art optical flow and feature tracking methods.

We introduce the Continuum Physical Dataset (ContPhy), a novel benchmark for assessing machine physical commonsense. ContPhy complements existing physical reasoning benchmarks by encompassing the inference of diverse physical properties, such as mass and density, across various scenarios and predicting corresponding dynamics. We evaluated a range of AI models and found that they still struggle to achieve satisfactory performance on ContPhy, which shows that the current AI models still lack physical commonsense for the continuum, especially soft-bodies, and illustrates the value of the proposed dataset. We also introduce an oracle model (ContPRO) that marries the particle-based physical dynamic models with the recent large language models, which enjoy the advantages of both models, precise dynamic predictions, and interpretable reasoning. ContPhy aims to spur progress in perception and reasoning within diverse physical settings, narrowing the divide between human and machine intelligence in understanding the physical world. Project page: https://physical-reasoning-project.github.io.

Large Language Model (LLM)-based agents have emerged as a transformative approach for open-ended problem solving, with information seeking (IS) being a core capability that enables autonomous reasoning and decision-making. While prior research has largely focused on improving retrieval depth, we observe that current IS agents often suffer from low search efficiency, which in turn constrains overall performance. A key factor underlying this inefficiency is the sparsity of target entities in training tasks, which limits opportunities for agents to learn and generalize efficient search behaviors. To address these challenges, we propose WebLeaper, a framework for constructing high-coverage IS tasks and generating efficient solution trajectories. We formulate IS as a tree-structured reasoning problem, enabling a substantially larger set of target entities to be embedded within a constrained context. Leveraging curated Wikipedia tables, we propose three variants for synthesizing IS tasks, Basic, Union, and Reverse-Union, to systematically increase both IS efficiency and efficacy. Finally, we curate training trajectories by retaining only those that are simultaneously accurate and efficient, ensuring that the model is optimized for both correctness and search performance. Extensive experiments on both basic and comprehensive settings, conducted on five IS benchmarks, BrowserComp, GAIA, xbench-DeepSearch, WideSearch, and Seal-0, demonstrate that our method consistently achieves improvements in both effectiveness and efficiency over strong baselines.

Large language models (LLMs) have grown in their usage to provide support for question answering across numerous disciplines. The models on their own have already shown promise for answering basic questions, however fail quickly where expert domain knowledge is required or the question is nuanced. Scientific research often involves searching for relevant literature, distilling pertinent information from that literature and analysing how the findings support or contradict one another. The information is often encapsulated in the full text body of research articles, rather than just in the abstracts. Statements within these articles frequently require the wider article context to be fully understood. We have built an LLM-based system that performs such search and distillation of information encapsulated in scientific literature, and we evaluate our keyword based search and information distillation system against a set of biology related questions from previously released literature benchmarks. We demonstrate sparse retrieval methods exhibit results close to state of the art without the need for dense retrieval, with its associated infrastructure and complexity overhead. We also show how to increase the coverage of relevant documents for literature review generation.

The exponential growth of knowledge and the increasing complexity of interdisciplinary research pose significant challenges for researchers, including information overload and difficulties in exploring novel ideas. The advancements in large language models (LLMs), such as GPT-4, have shown great potential in enhancing idea proposals, but how to effectively utilize large models for reasonable idea proposal has not been thoroughly explored. This paper proposes a scientific paper idea proposer (SciPIP). Based on a user-provided research background, SciPIP retrieves helpful papers from a literature database while leveraging the capabilities of LLMs to generate more novel and feasible ideas. To this end, 1) we construct a literature retrieval database, extracting lots of papers' multi-dimension information for fast access. Then, a literature retrieval method based on semantics, entity, and citation co-occurrences is proposed to search relevant literature from multiple aspects based on the user-provided background. 2) After literature retrieval, we introduce dual-path idea proposal strategies, where one path infers solutions from the retrieved literature and the other path generates original ideas through model brainstorming. We then combine the two to achieve a good balance between feasibility and originality. Through extensive experiments on the natural language processing (NLP) field, we demonstrate that SciPIP can retrieve citations similar to those of existing top conference papers and generate many ideas consistent with them. Additionally, we evaluate the originality of other ideas generated by SciPIP using large language models, further validating the effectiveness of our proposed method. The code and the database are released at https://github.com/cheerss/SciPIP.

This paper presents first successful steps in designing search agents that learn meta-strategies for iterative query refinement in information-seeking tasks. Our approach uses machine reading to guide the selection of refinement terms from aggregated search results. Agents are then empowered with simple but effective search operators to exert fine-grained and transparent control over queries and search results. We develop a novel way of generating synthetic search sessions, which leverages the power of transformer-based language models through (self-)supervised learning. We also present a reinforcement learning agent with dynamically constrained actions that learns interactive search strategies from scratch. Our search agents obtain retrieval and answer quality performance comparable to recent neural methods, using only a traditional term-based BM25 ranking function and interpretable discrete reranking and filtering actions.

The remarkable capability of large language models (LLMs) for in-context learning (ICL) needs to be activated by demonstration examples. Prior work has extensively explored the selection of examples for ICL, predominantly following the "select then organize" paradigm, such approaches often neglect the internal relationships between examples and exist an inconsistency between the training and inference. In this paper, we formulate the problem as a sequential selection problem and introduce Se^2, a sequential-aware method that leverages the LLM's feedback on varying context, aiding in capturing inter-relationships and sequential information among examples, significantly enriching the contextuality and relevance of ICL prompts. Meanwhile, we utilize beam search to seek and construct example sequences, enhancing both quality and diversity. Extensive experiments across 23 NLP tasks from 8 distinct categories illustrate that Se^2 markedly surpasses competitive baselines and achieves 42% relative improvement over random selection. Further in-depth analysis show the effectiveness of proposed strategies, highlighting Se^2's exceptional stability and adaptability across various scenarios. Our code will be released to facilitate future research.

A key challenge in artificial intelligence is the creation of systems capable of autonomously advancing scientific understanding by exploring novel domains, identifying complex patterns, and uncovering previously unseen connections in vast scientific data. In this work, we present SciAgents, an approach that leverages three core concepts: (1) the use of large-scale ontological knowledge graphs to organize and interconnect diverse scientific concepts, (2) a suite of large language models (LLMs) and data retrieval tools, and (3) multi-agent systems with in-situ learning capabilities. Applied to biologically inspired materials, SciAgents reveals hidden interdisciplinary relationships that were previously considered unrelated, achieving a scale, precision, and exploratory power that surpasses traditional human-driven research methods. The framework autonomously generates and refines research hypotheses, elucidating underlying mechanisms, design principles, and unexpected material properties. By integrating these capabilities in a modular fashion, the intelligent system yields material discoveries, critique and improve existing hypotheses, retrieve up-to-date data about existing research, and highlights their strengths and limitations. Our case studies demonstrate scalable capabilities to combine generative AI, ontological representations, and multi-agent modeling, harnessing a `swarm of intelligence' similar to biological systems. This provides new avenues for materials discovery and accelerates the development of advanced materials by unlocking Nature's design principles.

Recent advancements in large language models (LLMs) have substantially enhanced their mathematical reasoning abilities. However, these models still struggle with complex problems that require multiple reasoning steps, frequently leading to logical or numerical errors. While numerical mistakes can be largely addressed by integrating a code interpreter, identifying logical errors within intermediate steps is more challenging. Moreover, manually annotating these steps for training is not only expensive but also labor-intensive, requiring the expertise of professional annotators. In our study, we introduce an innovative approach that bypasses the need for process annotations (from human or GPTs) by utilizing the Monte Carlo Tree Search (MCTS) framework. This technique automatically generates both the process supervision and the step-level evaluation signals. Our method iteratively trains the policy and value models, leveraging the capabilities of a well-pretrained LLM to progressively enhance its mathematical reasoning skills. Furthermore, we propose an efficient inference strategy-step-level beam search, where the value model is crafted to assist the policy model (i.e., LLM) in navigating more effective reasoning paths, rather than solely relying on prior probabilities. The experimental results on both in-domain and out-of-domain datasets demonstrate that even without GPT-4 or human-annotated process supervision, our AlphaMath framework achieves comparable or superior results to previous state-of-the-art methods.

Retrieval-Augmented Generation (RAG) often relies on large vector databases and cross-encoders tuned for large-scale corpora, which can be excessive for small, domain-specific collections. We present MODE (Mixture of Document Experts), a lightweight alternative that replaces fine-grained nearest-neighbor search with cluster-and-route retrieval. Documents are embedded, grouped into semantically coherent clusters, and represented by cached centroids. At query time, we route to the top centroid(s) and retrieve context only within those clusters, eliminating external vector-database infrastructure and reranking while keeping latency low. On HotpotQA and SQuAD corpora with 100-500 chunks, MODE matches or exceeds a dense-retrieval baseline in answer quality while reducing end-to-end retrieval time. Ablations show that cluster granularity and multi-cluster routing control the recall/precision trade-off, and that tighter clusters improve downstream accuracy. MODE offers a practical recipe for small and medium corpora where simplicity, speed, and topical focus matter.

We initiate a formal investigation into the design and analysis of LLM-based algorithms, i.e. algorithms that contain one or multiple calls of large language models (LLMs) as sub-routines and critically rely on the capabilities of LLMs. While LLM-based algorithms, ranging from basic LLM calls with prompt engineering to complicated LLM-powered agent systems and compound AI systems, have achieved remarkable empirical success, the design and optimization of them have mostly relied on heuristics and trial-and-errors, which is largely due to a lack of formal and analytical study for these algorithms. To fill this gap, we start by identifying the computational-graph representation of LLM-based algorithms, the design principle of task decomposition, and some key abstractions, which then facilitate our formal analysis for the accuracy and efficiency of LLM-based algorithms, despite the black-box nature of LLMs. Through extensive analytical and empirical investigation in a series of case studies, we demonstrate that the proposed framework is broadly applicable to a wide range of scenarios and diverse patterns of LLM-based algorithms, such as parallel, hierarchical and recursive task decomposition. Our proposed framework holds promise for advancing LLM-based algorithms, by revealing the reasons behind curious empirical phenomena, guiding the choices of hyperparameters, predicting the empirical performance of algorithms, and inspiring new algorithm design. To promote further study of LLM-based algorithms, we release our source code at https://github.com/modelscope/agentscope/tree/main/examples/paper_llm_based_algorithm.

The discipline of physics stands as a cornerstone of human intellect, driving the evolution of technology and deepening our understanding of the fundamental principles of the cosmos. Contemporary literature includes some works centered on the task of solving physics problems - a crucial domain of natural language reasoning. In this paper, we evaluate the performance of frontier LLMs in solving physics problems, both mathematical and descriptive. We also employ a plethora of inference-time techniques and agentic frameworks to improve the performance of the models. This includes the verification of proposed solutions in a cumulative fashion by other, smaller LLM agents, and we perform a comparative analysis of the performance that the techniques entail. There are significant improvements when the multi-agent framework is applied to problems that the models initially perform poorly on. Furthermore, we introduce a new evaluation benchmark for physics problems, {rm P{small HYSICS}E{small VAL}}, consisting of 19,609 problems sourced from various physics textbooks and their corresponding correct solutions scraped from physics forums and educational websites. Our code and data are publicly available at https://github.com/areebuzair/PhysicsEval.

In this work, we aim to connect two research areas: instruction models and retrieval-based models. While instruction-tuned Large Language Models (LLMs) excel at extracting information from text, they are not suitable for semantic retrieval. Similarity search over embedding vectors allows to index and query vectors, but the similarity reflected in the embedding is sub-optimal for many use cases. We identify the task of retrieving sentences based on abstract descriptions of their content. We demonstrate the inadequacy of current text embeddings and propose an alternative model that significantly improves when used in standard nearest neighbor search. The model is trained using positive and negative pairs sourced through prompting an a large language model (LLM). While it is easy to source the training material from an LLM, the retrieval task cannot be performed by the LLM directly. This demonstrates that data from LLMs can be used not only for distilling more efficient specialized models than the original LLM, but also for creating new capabilities not immediately possible using the original model.

Information-seeking is a core capability for AI agents, requiring them to gather and reason over tool-generated information across long trajectories. However, such multi-step information-seeking tasks remain challenging for agents backed by language models. While process reward models (PRMs) can guide agents by ranking candidate steps at test-time, existing PRMs, designed for short reasoning with binary judgment, cannot capture richer dimensions of information-seeking steps, such as tool interactions and reasoning over tool outputs, nor handle the rapidly growing context in long-horizon tasks. To address these limitations, we introduce PRInTS, a generative PRM trained with dual capabilities: (1) dense scoring based on the PRM's reasoning across multiple step quality dimensions (e.g., interpretation of tool outputs, tool call informativeness) and (2) trajectory summarization that compresses the growing context while preserving essential information for step evaluation. Extensive evaluations across FRAMES, GAIA (levels 1-3), and WebWalkerQA (easy-hard) benchmarks on multiple models, along with ablations, reveal that best-of-n sampling with PRInTS enhances information-seeking abilities of open-source models as well as specialized agents, matching or surpassing the performance of frontier models with a much smaller backbone agent and outperforming other strong reward modeling baselines.

Advances in LLMs have produced agents with knowledge and operational capabilities comparable to human scientists, suggesting potential to assist, accelerate, and automate research. However, existing studies mainly evaluate such systems on well-defined benchmarks or general tasks like literature retrieval, limiting their end-to-end problem-solving ability in open scientific scenarios. This is particularly true in physics, which is abstract, mathematically intensive, and requires integrating analytical reasoning with code-based computation. To address this, we propose PhysMaster, an LLM-based agent functioning as an autonomous theoretical and computational physicist. PhysMaster couples absract reasoning with numerical computation and leverages LANDAU, the Layered Academic Data Universe, which preserves retrieved literature, curated prior knowledge, and validated methodological traces, enhancing decision reliability and stability. It also employs an adaptive exploration strategy balancing efficiency and open-ended exploration, enabling robust performance in ultra-long-horizon tasks. We evaluate PhysMaster on problems from high-energy theory, condensed matter theory to astrophysics, including: (i) acceleration, compressing labor-intensive research from months to hours; (ii) automation, autonomously executing hypothesis-driven loops ; and (iii) autonomous discovery, independently exploring open problems.

Query expansion is a widely used technique to improve the recall of search systems. In this paper, we propose an approach to query expansion that leverages the generative abilities of Large Language Models (LLMs). Unlike traditional query expansion approaches such as Pseudo-Relevance Feedback (PRF) that relies on retrieving a good set of pseudo-relevant documents to expand queries, we rely on the generative and creative abilities of an LLM and leverage the knowledge inherent in the model. We study a variety of different prompts, including zero-shot, few-shot and Chain-of-Thought (CoT). We find that CoT prompts are especially useful for query expansion as these prompts instruct the model to break queries down step-by-step and can provide a large number of terms related to the original query. Experimental results on MS-MARCO and BEIR demonstrate that query expansions generated by LLMs can be more powerful than traditional query expansion methods.

Large language models (LLMs) have advanced in large strides due to the effectiveness of the self-attention mechanism that processes and compares all tokens at once. However, this mechanism comes with a fundamental issue -- the predetermined context window is bound to be limited. Despite attempts to extend the context window through methods like extrapolating the positional embedding, using recurrence, or selectively retrieving essential parts of the long sequence, long-text understanding continues to be a challenge. We propose an alternative approach which instead treats the LLM as an interactive agent, allowing it to decide how to read the text via iterative prompting. We introduce MemWalker, a method that first processes the long context into a tree of summary nodes. Upon receiving a query, the model navigates this tree in search of relevant information, and responds once it gathers sufficient information. On long-text question answering tasks our method outperforms baseline approaches that use long context windows, recurrence, and retrieval. We show that, beyond effective reading, MemWalker enhances explainability by highlighting the reasoning steps as it interactively reads the text; pinpointing the relevant text segments related to the query.

Learning semantically meaningful representations from scientific documents can facilitate academic literature search and improve performance of recommendation systems. Pre-trained language models have been shown to learn rich textual representations, yet they cannot provide powerful document-level representations for scientific articles. We propose MIReAD, a simple method that learns high-quality representations of scientific papers by fine-tuning transformer model to predict the target journal class based on the abstract. We train MIReAD on more than 500,000 PubMed and arXiv abstracts across over 2,000 journal classes. We show that MIReAD produces representations that can be used for similar papers retrieval, topic categorization and literature search. Our proposed approach outperforms six existing models for representation learning on scientific documents across four evaluation standards.

The dot product attention mechanism, originally designed for natural language processing tasks, is a cornerstone of modern Transformers. It adeptly captures semantic relationships between word pairs in sentences by computing a similarity overlap between queries and keys. In this work, we explore the suitability of Transformers, focusing on their attention mechanisms, in the specific domain of the parametrization of variational wave functions to approximate ground states of quantum many-body spin Hamiltonians. Specifically, we perform numerical simulations on the two-dimensional J_1-J_2 Heisenberg model, a common benchmark in the field of quantum many-body systems on lattice. By comparing the performance of standard attention mechanisms with a simplified version that excludes queries and keys, relying solely on positions, we achieve competitive results while reducing computational cost and parameter usage. Furthermore, through the analysis of the attention maps generated by standard attention mechanisms, we show that the attention weights become effectively input-independent at the end of the optimization. We support the numerical results with analytical calculations, providing physical insights of why queries and keys should be, in principle, omitted from the attention mechanism when studying large systems.

We incorporate discrete and continuous time Markov processes as building blocks into probabilistic graphical models with latent and observed variables. We introduce the automatic Backward Filtering Forward Guiding (BFFG) paradigm (Mider et al., 2021) for programmable inference on latent states and model parameters. Our starting point is a generative model, a forward description of the probabilistic process dynamics. We backpropagate the information provided by observations through the model to transform the generative (forward) model into a pre-conditional model guided by the data. It approximates the actual conditional model with known likelihood-ratio between the two. The backward filter and the forward change of measure are suitable to be incorporated into a probabilistic programming context because they can be formulated as a set of transformation rules. The guided generative model can be incorporated in different approaches to efficiently sample latent states and parameters conditional on observations. We show applicability in a variety of settings, including Markov chains with discrete state space, interacting particle systems, state space models, branching diffusions and Gamma processes.

Large language models (LLMs) have recently shown strong progress on scientific reasoning, yet two major bottlenecks remain. First, explicit retrieval fragments reasoning, imposing a hidden "tool tax" of extra tokens and steps. Second, multi-agent pipelines often dilute strong solutions by averaging across all candidates. We address these challenges with a unified framework that combines implicit retrieval and structured collaboration. At its foundation, a Monitor-based retrieval module operates at the token level, integrating external knowledge with minimal disruption to reasoning. On top of this substrate, Hierarchical Solution Refinement (HSR) iteratively designates each candidate as an anchor to be repaired by its peers, while Quality-Aware Iterative Reasoning (QAIR) adapts refinement to solution quality. On Humanity's Last Exam (HLE) Bio/Chem Gold, our framework achieves 48.3\% accuracy -- the highest reported to date, surpassing the strongest agent baseline by 13.4 points and leading frontier LLMs by up to 18.1 points, while simultaneously reducing token usage by 53.5\% and agent steps by 43.7\%. Results on SuperGPQA and TRQA confirm robustness across domains. Error analysis shows that reasoning failures and knowledge gaps co-occur in over 85\% of cases, while diversity analysis reveals a clear dichotomy: retrieval tasks benefit from solution variety, whereas reasoning tasks favor consensus. Together, these findings demonstrate how implicit augmentation and structured refinement overcome the inefficiencies of explicit tool use and uniform aggregation. Code is available at: https://github.com/tangxiangru/Eigen-1.

When completing knowledge-intensive tasks, humans sometimes need not just an answer but also a corresponding reference passage for auxiliary reading. Previous methods required obtaining pre-segmented article chunks through additional retrieval models. This paper explores leveraging the parameterized knowledge stored during the pre-training phase of large language models (LLMs) to independently recall reference passage from any starting position. We propose a two-stage framework that simulates the scenario of humans recalling easily forgotten references. Initially, the LLM is prompted to recall document title identifiers to obtain a coarse-grained document set. Then, based on the acquired coarse-grained document set, it recalls fine-grained passage. In the two-stage recall process, we use constrained decoding to ensure that content outside of the stored documents is not generated. To increase speed, we only recall a short prefix in the second stage, then locate its position to retrieve a complete passage. Experiments on KILT knowledge-sensitive tasks have verified that LLMs can independently recall reference passage location in various task forms, and the obtained reference significantly assist downstream tasks.

For decades, researchers have developed task-specific models to address scientific challenges across diverse disciplines. Recently, large language models (LLMs) have shown enormous capabilities in handling general tasks; however, these models encounter difficulties in addressing real-world scientific problems, particularly in domains involving large-scale numerical data analysis, such as experimental high energy physics. This limitation is primarily due to BPE tokenization's inefficacy with numerical data. In this paper, we propose a task-agnostic architecture, BBT-Neutron, which employs a binary tokenization method to facilitate pretraining on a mixture of textual and large-scale numerical experimental data. We demonstrate the application of BBT-Neutron to Jet Origin Identification (JoI), a critical categorization challenge in high-energy physics that distinguishes jets originating from various quarks or gluons. Our results indicate that BBT-Neutron achieves comparable performance to state-of-the-art task-specific JoI models. Furthermore, we examine the scaling behavior of BBT-Neutron's performance with increasing data volume, suggesting the potential for BBT-Neutron to serve as a foundational model for particle physics data analysis, with possible extensions to a broad spectrum of scientific computing applications for Big Science experiments, industrial manufacturing and spacial computing. The project code is available at https://github.com/supersymmetry-technologies/bbt-neutron.

Evaluating the scientific discovery capabilities of large language model based agents, particularly how they cope with varying environmental complexity and utilize prior knowledge, requires specialized benchmarks currently lacking in the landscape. To address this gap, we introduce PhysGym, a novel benchmark suite and simulation platform for rigorously assessing LLM-based scientific reasoning in interactive physics environments. PhysGym's primary contribution lies in its sophisticated control over the level of prior knowledge provided to the agent. This allows researchers to dissect agent performance along axes including the complexity of the problem and the prior knowledge levels. The benchmark comprises a suite of interactive simulations, where agents must actively probe environments, gather data sequentially under constraints and formulate hypotheses about underlying physical laws. PhysGym provides standardized evaluation protocols and metrics for assessing hypothesis accuracy and model fidelity. We demonstrate the benchmark's utility by presenting results from baseline LLMs, showcasing its ability to differentiate capabilities based on varying priors and task complexity.

This study focuses on improving the performance of lightweight Large Language Models (LLMs) in mathematical reasoning tasks. We introduce a novel method for measuring mathematical logic similarity and design an automatic screening mechanism to construct a set of reference problems that integrate both semantic and logical similarity. By employing carefully crafted positive and negative example prompts, we guide the model towards adopting sound reasoning logic. To the best of our knowledge, this is the first attempt to utilize retrieval-enhanced generation for mathematical problem-solving. Experimental results demonstrate that our method achieves a 15.8% improvement over the Chain of Thought approach on the SVAMP dataset and a 21.5 % improvement on the GSM8K dataset. Further application of this method to a large-scale model with 175 billion parameters yields performance comparable to the best results on both aforementioned datasets. Finally, we conduct an analysis of errors during the reasoning process, providing valuable insights and directions for future research on reasoning tasks using large language models.

Large Language Model (LLM)-based web agents demonstrate strong performance on knowledge-intensive tasks but are hindered by context window limitations in paradigms like ReAct. Complex queries involving multiple entities, intertwined relationships, and high uncertainty demand extensive search cycles that rapidly exhaust context budgets before reaching complete solutions. To overcome this challenge, we introduce ReSum, a novel paradigm that enables indefinite exploration through periodic context summarization. ReSum converts growing interaction histories into compact reasoning states, maintaining awareness of prior discoveries while bypassing context constraints. For paradigm adaptation, we propose ReSum-GRPO, integrating GRPO with segmented trajectory training and advantage broadcasting to familiarize agents with summary-conditioned reasoning. Extensive experiments on web agents of varying scales across three benchmarks demonstrate that ReSum delivers an average absolute improvement of 4.5\% over ReAct, with further gains of up to 8.2\% following ReSum-GRPO training. Notably, with only 1K training samples, our WebResummer-30B (a ReSum-GRPO-trained version of WebSailor-30B) achieves 33.3\% Pass@1 on BrowseComp-zh and 18.3\% on BrowseComp-en, surpassing existing open-source web agents.

Generative search engines directly generate responses to user queries, along with in-line citations. A prerequisite trait of a trustworthy generative search engine is verifiability, i.e., systems should cite comprehensively (high citation recall; all statements are fully supported by citations) and accurately (high citation precision; every cite supports its associated statement). We conduct human evaluation to audit four popular generative search engines -- Bing Chat, NeevaAI, perplexity.ai, and YouChat -- across a diverse set of queries from a variety of sources (e.g., historical Google user queries, dynamically-collected open-ended questions on Reddit, etc.). We find that responses from existing generative search engines are fluent and appear informative, but frequently contain unsupported statements and inaccurate citations: on average, a mere 51.5% of generated sentences are fully supported by citations and only 74.5% of citations support their associated sentence. We believe that these results are concerningly low for systems that may serve as a primary tool for information-seeking users, especially given their facade of trustworthiness. We hope that our results further motivate the development of trustworthy generative search engines and help researchers and users better understand the shortcomings of existing commercial systems.

We here propose a machine learning approach for monitoring particle detectors in real-time. The goal is to assess the compatibility of incoming experimental data with a reference dataset, characterising the data behaviour under normal circumstances, via a likelihood-ratio hypothesis test. The model is based on a modern implementation of kernel methods, nonparametric algorithms that can learn any continuous function given enough data. The resulting approach is efficient and agnostic to the type of anomaly that may be present in the data. Our study demonstrates the effectiveness of this strategy on multivariate data from drift tube chamber muon detectors.

This paper presents a novel approach for similarity search with complex filtering capabilities on billion-scale datasets, optimized for CPU inference. Our method extends the classical IVF-Flat index structure to integrate multi-dimensional filters. The proposed algorithm combines dense embeddings with discrete filtering attributes, enabling fast retrieval in high-dimensional spaces. Designed specifically for CPU-based systems, our disk-based approach offers a cost-effective solution for large-scale similarity search. We demonstrate the effectiveness of our method through a case study, showcasing its potential for various practical uses.

Large language models (LLMs) excel at knowledge-intensive question answering and reasoning, yet their real-world deployment remains constrained by knowledge cutoff, hallucination, and limited interaction modalities. Augmenting LLMs with external search tools helps alleviate these issues, but it also exposes agents to a complex search environment in which small, plausible variations in query formulation can steer reasoning into unproductive trajectories and amplify errors. We present a systematic analysis that quantifies how environmental complexity induces fragile search behaviors and, in turn, degrades overall performance. To address this challenge, we propose a simple yet effective approach to instantiate a search agent, RE-Searcher. During search, RE-Searcher explicitly articulates a concrete search goal and subsequently reflects on whether the retrieved evidence satisfies that goal. This combination of goal-oriented planning and self-reflection enables RE-Searcher to resist spurious cues in complex search environments and perform robust search. Extensive experiments show that our method improves search accuracy and achieves state-of-the-art results. Perturbation studies further demonstrate substantial resilience to noisy or misleading external signals, mitigating the fragility of the search process. We believe these findings offer practical guidance for integrating LLM-powered agents into more complex interactive environments and enabling more autonomous decision-making.

Large Language Models (LLMs) demonstrate remarkable capabilities in various reasoning tasks. However, they encounter significant challenges when it comes to scientific reasoning, particularly in physics, which requires not only mathematical reasoning but also factual and conceptual understanding. When addressing complex physics problems, LLMs typically face three key issues: problem miscomprehension, incorrect concept application, and computational errors. While each of these problems can be addressed individually, there is a need for a generalized approach that can tackle all three issues simultaneously. To address this, we introduce Mixture of Refinement Agents (MoRA), a novel agentic refinement framework that iteratively refines the LLM generated base solution by correcting the aforementioned errors, resulting in a significant performance improvement for open-source LLMs. Our approach aims to bridge the gap between opensource LLMs and GPT-4o by utilizing the latter as error identifier to guide these refinement agents. We evaluate our approach on the SciEval and MMLU subsets along with our own physics dataset (PhysicsQA). MoRA significantly improves the performance of Llama-3-70B and Gemma-2-27B on these datasets, achieving up to a 16% increase in final answer accuracy.

LLMs exhibit advanced reasoning capabilities, offering the potential to transform natural language questions into mathematical models. However, existing open-source datasets in operations research domain lack detailed annotations of the modeling process, such as variable definitions, focusing solely on objective values, which hinders reinforcement learning applications. To address this, we release the StructuredOR dataset, annotated with comprehensive labels that capture the complete mathematical modeling process. We further propose BPP-Search, a algorithm that integrates reinforcement learning into a tree-of-thought structure using Beam search, a Process reward model, and a pairwise Preference algorithm. This approach enables efficient exploration of tree structures, avoiding exhaustive search while improving accuracy. Extensive experiments on StructuredOR, NL4OPT, and MAMO-ComplexLP datasets show that BPP-Search significantly outperforms state-of-the-art methods. In tree-based reasoning, BPP-Search excels in accuracy and efficiency, enabling faster retrieval of correct solutions.

We present our submission to the Task 5 of SemEval-2025 that aims to aid librarians in assigning subject tags to the library records by producing a list of likely relevant tags for a given document. We frame the task as an information retrieval problem, where the document content is used to retrieve subject tags from a large subject taxonomy. We leverage two types of encoder models to build a two-stage information retrieval system -- a bi-encoder for coarse-grained candidate extraction at the first stage, and a cross-encoder for fine-grained re-ranking at the second stage. This approach proved effective, demonstrating significant improvements in recall compared to single-stage methods and showing competitive results according to qualitative evaluation.

Existing dense retrieval models struggle with reasoning-intensive retrieval task as they fail to capture implicit relevance that requires reasoning beyond surface-level semantic information. To address these challenges, we propose Scenario-Profiled Indexing with Knowledge Expansion (SPIKE), a dense retrieval framework that explicitly indexes implicit relevance by decomposing documents into scenario-based retrieval units. SPIKE organizes documents into scenario, which encapsulates the reasoning process necessary to uncover implicit relationships between hypothetical information needs and document content. SPIKE constructs a scenario-augmented dataset using a powerful teacher large language model (LLM), then distills these reasoning capabilities into a smaller, efficient scenario generator. During inference, SPIKE incorporates scenario-level relevance alongside document-level relevance, enabling reasoning-aware retrieval. Extensive experiments demonstrate that SPIKE consistently enhances retrieval performance across various query types and dense retrievers. It also enhances the retrieval experience for users through scenario and offers valuable contextual information for LLMs in retrieval-augmented generation (RAG).

Recently, large language models (LLMs) have shown promising abilities to generate novel research ideas in science, a direction which coincides with many foundational principles in computational creativity (CC). In light of these developments, we present an idea generation system named Spark that couples retrieval-augmented idea generation using LLMs with a reviewer model named Judge trained on 600K scientific reviews from OpenReview. Our work is both a system demonstration and intended to inspire other CC researchers to explore grounding the generation and evaluation of scientific ideas within foundational CC principles. To this end, we release the annotated dataset used to train Judge, inviting other researchers to explore the use of LLMs for idea generation and creative evaluations.

We present Adjacent Possible Exploration (APE), a simple yet effective method for adapting large language models to specific tasks using minimal computational resources. Unlike traditional fine-tuning that requires extensive compute, APE iteratively fine-tunes models on small, carefully selected data batches (200 examples), retaining only improvements. On news summarization, APE achieves 40 percent BLEU improvement using just a T4 GPU in 60 minutes, matching or exceeding more complex methods like LoRA while remaining conceptually simple. Our approach is particularly valuable for researchers and practitioners with limited computational resources. We provide open-source code and demonstrate APE's effectiveness through both automatic metrics and human evaluation. While inspired by evolutionary theory's "adjacent possible", APE's core insight has a very practical application: small, iterative data perturbations can efficiently guide LLMs toward task-specific performance without expensive retraining.

Large language models have made significant progress in complex but easy-to-verify problems, yet they still struggle with discovering the unknown. In this paper, we present AlphaResearch, an autonomous research agent designed to discover new algorithms on open-ended problems. To synergize the feasibility and innovation of the discovery process, we construct a novel dual research environment by combining the execution-based verify and simulated real-world peer review environment. AlphaResearch discovers new algorithm by iteratively running the following steps: (1) propose new ideas (2) verify the ideas in the dual research environment (3) optimize the research proposals for better performance. To promote a transparent evaluation process, we construct AlphaResearchComp, a new evaluation benchmark that includes an eight open-ended algorithmic problems competition, with each problem carefully curated and verified through executable pipelines, objective metrics, and reproducibility checks. AlphaResearch gets a 2/8 win rate in head-to-head comparison with human researchers, demonstrate the possibility of accelerating algorithm discovery with LLMs. Notably, the algorithm discovered by AlphaResearch on the ``packing circles'' problem achieves the best-of-known performance, surpassing the results of human researchers and strong baselines from recent work (e.g., AlphaEvolve). Additionally, we conduct a comprehensive analysis of the remaining challenges of the 6/8 failure cases, providing valuable insights for future research.

Large language models demonstrate remarkable capabilities across various domains, especially mathematics and logic reasoning. However, current evaluations overlook physics-based reasoning - a complex task requiring physics theorems and constraints. We present PhysReason, a 1,200-problem benchmark comprising knowledge-based (25%) and reasoning-based (75%) problems, where the latter are divided into three difficulty levels (easy, medium, hard). Notably, problems require an average of 8.1 solution steps, with hard requiring 15.6, reflecting the complexity of physics-based reasoning. We propose the Physics Solution Auto Scoring Framework, incorporating efficient answer-level and comprehensive step-level evaluations. Top-performing models like Deepseek-R1, Gemini-2.0-Flash-Thinking, and o3-mini-high achieve less than 60% on answer-level evaluation, with performance dropping from knowledge questions (75.11%) to hard problems (31.95%). Through step-level evaluation, we identified four key bottlenecks: Physics Theorem Application, Physics Process Understanding, Calculation, and Physics Condition Analysis. These findings position PhysReason as a novel and comprehensive benchmark for evaluating physics-based reasoning capabilities in large language models. Our code and data will be published at https:/dxzxy12138.github.io/PhysReason.

Since the advent of ChatGPT, Large Language Models (LLMs) have excelled in various tasks but remain largely as black-box systems. Consequently, their development relies heavily on data-driven approaches, limiting performance enhancement through changes in internal architecture and reasoning pathways. As a result, many researchers have begun exploring the potential internal mechanisms of LLMs, aiming to identify the essence of their reasoning bottlenecks, with most studies focusing on attention heads. Our survey aims to shed light on the internal reasoning processes of LLMs by concentrating on the interpretability and underlying mechanisms of attention heads. We first distill the human thought process into a four-stage framework: Knowledge Recalling, In-Context Identification, Latent Reasoning, and Expression Preparation. Using this framework, we systematically review existing research to identify and categorize the functions of specific attention heads. Furthermore, we summarize the experimental methodologies used to discover these special heads, dividing them into two categories: Modeling-Free methods and Modeling-Required methods. Also, we outline relevant evaluation methods and benchmarks. Finally, we discuss the limitations of current research and propose several potential future directions. Our reference list is open-sourced at https://github.com/IAAR-Shanghai/Awesome-Attention-Heads.

A number of recent self-supervised learning methods have shown impressive performance on image classification and other tasks. A somewhat bewildering variety of techniques have been used, not always with a clear understanding of the reasons for their benefits, especially when used in combination. Here we treat the embeddings of images as point particles and consider model optimization as a dynamic process on this system of particles. Our dynamic model combines an attractive force for similar images, a locally dispersive force to avoid local collapse, and a global dispersive force to achieve a globally-homogeneous distribution of particles. The dynamic perspective highlights the advantage of using a delayed-parameter image embedding (a la BYOL) together with multiple views of the same image. It also uses a purely-dynamic local dispersive force (Brownian motion) that shows improved performance over other methods and does not require knowledge of other particle coordinates. The method is called MSBReg which stands for (i) a Multiview centroid loss, which applies an attractive force to pull different image view embeddings toward their centroid, (ii) a Singular value loss, which pushes the particle system toward spatially homogeneous density, (iii) a Brownian diffusive loss. We evaluate downstream classification performance of MSBReg on ImageNet as well as transfer learning tasks including fine-grained classification, multi-class object classification, object detection, and instance segmentation. In addition, we also show that applying our regularization term to other methods further improves their performance and stabilize the training by preventing a mode collapse.

Effective information seeking in the vast and ever-growing digital landscape requires balancing expansive search with strategic reasoning. Current large language model (LLM)-based agents struggle to achieve this balance due to limitations in search breadth and reasoning depth, where slow, serial querying restricts coverage of relevant sources and noisy raw inputs disrupt the continuity of multi-step reasoning. To address these challenges, we propose BrowseMaster, a scalable framework built around a programmatically augmented planner-executor agent pair. The planner formulates and adapts search strategies based on task constraints, while the executor conducts efficient, targeted retrieval to supply the planner with concise, relevant evidence. This division of labor preserves coherent, long-horizon reasoning while sustaining broad and systematic exploration, overcoming the trade-off that limits existing agents. Extensive experiments on challenging English and Chinese benchmarks show that BrowseMaster consistently outperforms open-source and proprietary baselines, achieving scores of 30.0 on BrowseComp-en and 46.5 on BrowseComp-zh, which demonstrates its strong capability in complex, reasoning-heavy information-seeking tasks at scale.

Although Large Language Models (LLMs) achieve remarkable performance across various tasks, they often struggle with complex reasoning tasks, such as answering mathematical questions. Recent efforts to address this issue have primarily focused on leveraging mathematical datasets through supervised fine-tuning or self-improvement techniques. However, these methods often depend on high-quality datasets that are difficult to prepare, or they require substantial computational resources for fine-tuning. Inspired by findings that LLMs know how to produce the right answer but struggle to select the correct reasoning path, we propose a purely inference-based searching method -- MindStar (M*). This method formulates reasoning tasks as searching problems and proposes two search ideas to identify the optimal reasoning paths. We evaluate the M* framework on both the GSM8K and MATH datasets, comparing its performance with existing open and closed-source LLMs. Our results demonstrate that M* significantly enhances the reasoning abilities of open-source models, such as Llama-2-13B and Mistral-7B, and achieves comparable performance to GPT-3.5 and Grok-1, but with substantially reduced model size and computational costs.

Literature-Based Discovery (LBD) aims to discover new scientific knowledge by mining papers and generating hypotheses. Standard LBD is limited to predicting pairwise relations between discrete concepts (e.g., drug-disease links), and ignores critical contexts like experimental settings (e.g., a specific patient population where a drug is evaluated) and background motivations (e.g., to find drugs without specific side effects). We address these limitations with a novel formulation of contextualized-LBD (C-LBD): generating scientific hypotheses in natural language, while grounding them in a context that controls the hypothesis search space. We present a modeling framework using retrieval of ``inspirations'' from past scientific papers. Our evaluations reveal that GPT-4 tends to generate ideas with overall low technical depth and novelty, while our inspiration prompting approaches partially mitigate this issue. Our work represents a first step toward building language models that generate new ideas derived from scientific literature.

We investigate the exploitation of both lexical and neural relevance signals for ad-hoc passage retrieval. Our exploration involves a large-scale training dataset in which dense neural representations of MS-MARCO queries and passages are complemented and integrated with 253 hand-crafted lexical features extracted from the same corpus. Blending of the relevance signals from the two different groups of features is learned by a classical Learning-to-Rank (LTR) model based on a forest of decision trees. To evaluate our solution, we employ a pipelined architecture where a dense neural retriever serves as the first stage and performs a nearest-neighbor search over the neural representations of the documents. Our LTR model acts instead as the second stage that re-ranks the set of candidates retrieved by the first stage to enhance effectiveness. The results of reproducible experiments conducted with state-of-the-art dense retrievers on publicly available resources show that the proposed solution significantly enhances the end-to-end ranking performance while relatively minimally impacting efficiency. Specifically, we achieve a boost in nDCG@10 of up to 11% with an increase in average query latency of only 4.3%. This confirms the advantage of seamlessly combining two distinct families of signals that mutually contribute to retrieval effectiveness.

Phrase representations play an important role in data science and natural language processing, benefiting various tasks like Entity Alignment, Record Linkage, Fuzzy Joins, and Paraphrase Classification. The current state-of-the-art method involves fine-tuning pre-trained language models for phrasal embeddings using contrastive learning. However, we have identified areas for improvement. First, these pre-trained models tend to be unnecessarily complex and require to be pre-trained on a corpus with context sentences. Second, leveraging the phrase type and morphology gives phrase representations that are both more precise and more flexible. We propose an improved framework to learn phrase representations in a context-free fashion. The framework employs phrase type classification as an auxiliary task and incorporates character-level information more effectively into the phrase representation. Furthermore, we design three granularities of data augmentation to increase the diversity of training samples. Our experiments across a wide range of tasks show that our approach generates superior phrase embeddings compared to previous methods while requiring a smaller model size. The code is available at \faGithub~ https://github.com/tigerchen52/PEARL abstract

We introduce a benchmark to evaluate the capability of AI to solve problems in theoretical physics, focusing on high-energy theory and cosmology. The first iteration of our benchmark consists of 57 problems of varying difficulty, from undergraduate to research level. These problems are novel in the sense that they do not come from public problem collections. We evaluate our data set on various open and closed language models, including o3-mini, o1, DeepSeek-R1, GPT-4o and versions of Llama and Qwen. While we find impressive progress in model performance with the most recent models, our research-level difficulty problems are mostly unsolved. We address challenges of auto-verifiability and grading, and discuss common failure modes. While currently state-of-the art models are still of limited use for researchers, our results show that AI assisted theoretical physics research may become possible in the near future. We discuss the main obstacles towards this goal and possible strategies to overcome them. The public problems and solutions, results for various models, and updates to the data set and score distribution, are available on the website of the dataset tpbench.org.

Decoding for many NLP tasks requires an effective heuristic algorithm for approximating exact search since the problem of searching the full output space is often intractable, or impractical in many settings. The default algorithm for this job is beam search -- a pruned version of breadth-first search. Quite surprisingly, beam search often returns better results than exact inference due to beneficial search bias for NLP tasks. In this work, we show that the standard implementation of beam search can be made up to 10x faster in practice. Our method assumes that the scoring function is monotonic in the sequence length, which allows us to safely prune hypotheses that cannot be in the final set of hypotheses early on. We devise effective monotonic approximations to popular nonmonontic scoring functions, including length normalization and mutual information decoding. Lastly, we propose a memory-reduced variant of Best-First Beam Search, which has a similar beneficial search bias in terms of downstream performance, but runs in a fraction of the time.

Advancements in Large Language Models (LLMs) have extended their input context length, yet they still struggle with retrieval and reasoning in long-context inputs. Existing methods propose to utilize the prompt strategy and retrieval head to alleviate this limitation. However, they still face challenges in balancing retrieval precision and recall, impacting their efficacy in answering questions. To address this, we introduce CAFE, a two-stage coarse-to-fine method to enhance multi-document question-answering capacities. By gradually eliminating the negative impacts of background and distracting documents, CAFE makes the responses more reliant on the evidence documents. Initially, a coarse-grained filtering method leverages retrieval heads to identify and rank relevant documents. Then, a fine-grained steering method guides attention to the most relevant content. Experiments across benchmarks show CAFE outperforms baselines, achieving up to 22.1% and 13.7% SubEM improvement over SFT and RAG methods on the Mistral model, respectively.

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this process. We explore the potential of LLMs to generate viable hypotheses that, once validated, can expedite materials discovery. Collaborating with materials science experts, we curated a novel dataset from recent journal publications, featuring real-world goals, constraints, and methods for designing real-world applications. Using this dataset, we test LLM-based agents that generate hypotheses for achieving given goals under specific constraints. To assess the relevance and quality of these hypotheses, we propose a novel scalable evaluation metric that emulates the process a materials scientist would use to evaluate a hypothesis critically. Our curated dataset, proposed method, and evaluation framework aim to advance future research in accelerating materials discovery and design with LLMs.

Modeling the dynamics of deformable objects is challenging due to their diverse physical properties and the difficulty of estimating states from limited visual information. We address these challenges with a neural dynamics framework that combines object particles and spatial grids in a hybrid representation. Our particle-grid model captures global shape and motion information while predicting dense particle movements, enabling the modeling of objects with varied shapes and materials. Particles represent object shapes, while the spatial grid discretizes the 3D space to ensure spatial continuity and enhance learning efficiency. Coupled with Gaussian Splattings for visual rendering, our framework achieves a fully learning-based digital twin of deformable objects and generates 3D action-conditioned videos. Through experiments, we demonstrate that our model learns the dynamics of diverse objects -- such as ropes, cloths, stuffed animals, and paper bags -- from sparse-view RGB-D recordings of robot-object interactions, while also generalizing at the category level to unseen instances. Our approach outperforms state-of-the-art learning-based and physics-based simulators, particularly in scenarios with limited camera views. Furthermore, we showcase the utility of our learned models in model-based planning, enabling goal-conditioned object manipulation across a range of tasks. The project page is available at https://kywind.github.io/pgnd .

Neural networks -- especially those that use large, pre-trained language models -- have improved search engines in various ways. Most prominently, they can estimate the relevance of a passage or document to a user's query. In this work, we depart from this direction by exploring whether neural networks can effectively predict which of a document's passages are unlikely to be relevant to any query submitted to the search engine. We refer to this query-agnostic estimation of passage relevance as a passage's quality. We find that our novel methods for estimating passage quality allow passage corpora to be pruned considerably while maintaining statistically equivalent effectiveness; our best methods can consistently prune >25% of passages in a corpora, across various retrieval pipelines. Such substantial pruning reduces the operating costs of neural search engines in terms of computing resources, power usage, and carbon footprint -- both when processing queries (thanks to a smaller index size) and when indexing (lightweight models can prune low-quality passages prior to the costly dense or learned sparse encoding step). This work sets the stage for developing more advanced neural "learning-what-to-index" methods.

This is the first work to look at the application of large language models (LLMs) for the purpose of model space edits in automated planning tasks. To set the stage for this union, we explore two different flavors of model space problems that have been studied in the AI planning literature and explore the effect of an LLM on those tasks. We empirically demonstrate how the performance of an LLM contrasts with combinatorial search (CS) -- an approach that has been traditionally used to solve model space tasks in planning, both with the LLM in the role of a standalone model space reasoner as well as in the role of a statistical signal in concert with the CS approach as part of a two-stage process. Our experiments show promising results suggesting further forays of LLMs into the exciting world of model space reasoning for planning tasks in the future.

Current literature, aiming to surpass the "Chain-of-Thought" approach, often resorts to an external modus operandi involving halting, modifying, and then resuming the generation process to boost Large Language Models' (LLMs) reasoning capacities. This mode escalates the number of query requests, leading to increased costs, memory, and computational overheads. Addressing this, we propose the Algorithm of Thoughts -- a novel strategy that propels LLMs through algorithmic reasoning pathways, pioneering a new mode of in-context learning. By employing algorithmic examples, we exploit the innate recurrence dynamics of LLMs, expanding their idea exploration with merely one or a few queries. Our technique outperforms earlier single-query methods and stands on par with a recent multi-query strategy that employs an extensive tree search algorithm. Intriguingly, our results suggest that instructing an LLM using an algorithm can lead to performance surpassing that of the algorithm itself, hinting at LLM's inherent ability to weave its intuition into optimized searches. We probe into the underpinnings of our method's efficacy and its nuances in application.

Beam search is the default decoding strategy for many sequence generation tasks in NLP. The set of approximate K-best items returned by the algorithm is a useful summary of the distribution for many applications; however, the candidates typically exhibit high overlap and may give a highly biased estimate for expectations under our model. These problems can be addressed by instead using stochastic decoding strategies. In this work, we propose a new method for turning beam search into a stochastic process: Conditional Poisson stochastic beam search. Rather than taking the maximizing set at each iteration, we sample K candidates without replacement according to the conditional Poisson sampling design. We view this as a more natural alternative to Kool et. al. 2019's stochastic beam search (SBS). Furthermore, we show how samples generated under the CPSBS design can be used to build consistent estimators and sample diverse sets from sequence models. In our experiments, we observe CPSBS produces lower variance and more efficient estimators than SBS, even showing improvements in high entropy settings.

This article focuses on the development and evaluation of Small-sized Czech sentence embedding models. Small models are important components for real-time industry applications in resource-constrained environments. Given the limited availability of labeled Czech data, alternative approaches, including pre-training, knowledge distillation, and unsupervised contrastive fine-tuning, are investigated. Comprehensive intrinsic and extrinsic analyses are conducted, showcasing the competitive performance of our models compared to significantly larger counterparts, with approximately 8 times smaller size and 5 times faster speed than conventional Base-sized models. To promote cooperation and reproducibility, both the models and the evaluation pipeline are made publicly accessible. Ultimately, this article presents practical applications of the developed sentence embedding models in Seznam.cz, the Czech search engine. These models have effectively replaced previous counterparts, enhancing the overall search experience for instance, in organic search, featured snippets, and image search. This transition has yielded improved performance.

Developing robust representations of chemical structures that enable models to learn topological inductive biases is challenging. In this manuscript, we present a representation of atomistic systems. We begin by proving that our representation satisfies all structural, geometric, efficiency, and generalizability constraints. Afterward, we provide a general algorithm to encode any atomistic system. Finally, we report performance comparable to state-of-the-art methods on numerous tasks. We open-source all code and datasets. The code and data are available at https://github.com/rahulkhorana/PolyatomicComplexes.

We propose fine-tuning large language models for generation of stable materials. While unorthodox, fine-tuning large language models on text-encoded atomistic data is simple to implement yet reliable, with around 90% of sampled structures obeying physical constraints on atom positions and charges. Using energy above hull calculations from both learned ML potentials and gold-standard DFT calculations, we show that our strongest model (fine-tuned LLaMA-2 70B) can generate materials predicted to be metastable at about twice the rate (49% vs 28%) of CDVAE, a competing diffusion model. Because of text prompting's inherent flexibility, our models can simultaneously be used for unconditional generation of stable material, infilling of partial structures and text-conditional generation. Finally, we show that language models' ability to capture key symmetries of crystal structures improves with model scale, suggesting that the biases of pretrained LLMs are surprisingly well-suited for atomistic data.

Long-term memory is one of the key factors influencing the reasoning capabilities of Large Language Model Agents (LLM Agents). Incorporating a memory mechanism that effectively integrates past interactions can significantly enhance decision-making and contextual coherence of LLM Agents. While recent works have made progress in memory storage and retrieval, such as encoding memory into dense vectors for similarity-based search or organizing knowledge in the form of graph, these approaches often fall short in structured memory organization and efficient retrieval. To address these limitations, we propose a Hierarchical Memory (H-MEM) architecture for LLM Agents that organizes and updates memory in a multi-level fashion based on the degree of semantic abstraction. Each memory vector is embedded with a positional index encoding pointing to its semantically related sub-memories in the next layer. During the reasoning phase, an index-based routing mechanism enables efficient, layer-by-layer retrieval without performing exhaustive similarity computations. We evaluate our method on five task settings from the LoCoMo dataset. Experimental results show that our approach consistently outperforms five baseline methods, demonstrating its effectiveness in long-term dialogue scenarios.

Although contemporary large language models (LMs) demonstrate impressive question-answering capabilities, their answers are typically the product of a single call to the model. This entails an unwelcome degree of opacity and compromises performance, especially on problems that are inherently multi-step. To address these limitations, we show how LMs can be made to perform faithful multi-step reasoning via a process whose causal structure mirrors the underlying logical structure of the problem. Our approach works by chaining together reasoning steps, where each step results from calls to two fine-tuned LMs, one for selection and one for inference, to produce a valid reasoning trace. Our method carries out a beam search through the space of reasoning traces to improve reasoning quality. We demonstrate the effectiveness of our model on multi-step logical deduction and scientific question-answering, showing that it outperforms baselines on final answer accuracy, and generates humanly interpretable reasoning traces whose validity can be checked by the user.

Large Language Models (LLM)-based systems, i.e. interconnected elements that include an LLM as a central component (e.g., conversational agents), are typically monolithic static architectures that rely on a single LLM for all user queries. However, they often require different preprocessing strategies, levels of reasoning, or knowledge. Generalist LLMs (i.e. GPT-4), trained on very large multi-topic corpora, can perform well in a variety of tasks. However, they require significant financial, energy, and hardware resources that may not be justified for basic tasks. This implies potentially investing in unnecessary costs for a given query. To overcome this problem, a routing mechanism routes user queries to the most suitable components, such as smaller LLMs or experts in specific topics. This approach may improve response quality while minimising costs. Routing can be expanded to other components of the conversational agent architecture, such as the selection of optimal embedding strategies. This paper explores key considerations for integrating routing into LLM-based systems, focusing on resource management, cost definition, and strategy selection. Our main contributions include a formalisation of the problem, a novel taxonomy of existing approaches emphasising relevance and resource efficiency, and a comparative analysis of these strategies in relation to industry practices. Finally, we identify critical challenges and directions for future research.

Memory plays a pivotal role in enabling large language model~(LLM)-based agents to engage in complex and long-term interactions, such as question answering (QA) and dialogue systems. While various memory modules have been proposed for these tasks, the impact of different memory structures across tasks remains insufficiently explored. This paper investigates how memory structures and memory retrieval methods affect the performance of LLM-based agents. Specifically, we evaluate four types of memory structures, including chunks, knowledge triples, atomic facts, and summaries, along with mixed memory that combines these components. In addition, we evaluate three widely used memory retrieval methods: single-step retrieval, reranking, and iterative retrieval. Extensive experiments conducted across four tasks and six datasets yield the following key insights: (1) Different memory structures offer distinct advantages, enabling them to be tailored to specific tasks; (2) Mixed memory structures demonstrate remarkable resilience in noisy environments; (3) Iterative retrieval consistently outperforms other methods across various scenarios. Our investigation aims to inspire further research into the design of memory systems for LLM-based agents.

Large Language Models (LLMs) have achieved remarkable progress on advanced reasoning tasks such as mathematics and coding competitions. Meanwhile, physics, despite being both reasoning-intensive and essential to real-world understanding, received limited academic and industrial attention. This paper introduces PHYSICS, a dataset containing 16,568 high-quality physics problems spanning subjects and difficulty levels, to facilitate this issue. Specifically, PHYSICS is curated with exercises from over 100 textbooks through a carefully designed pipeline for quality control. It covers five major physics domains: Mechanics, Electromagnetism, Thermodynamics, Optics, and Modern Physics. It also spans a wide range of difficulty levels, from high school to graduate-level physics courses. To utilize the data for improving and evaluating the model's physical reasoning capabilities, we split the dataset into training and test sets, and provide reasoning paths generated by powerful reasoning models for the training data to facilitate model training. In addition, for the evaluation part, we find that existing evaluation frameworks exhibit biases in aspects such as units, simplification, and precision in physics domain. To balance efficiency and accuracy, we introduce a Rule+Model evaluation framework tailored to physics problems. Our evaluations on current state-of-the-art open-source and proprietary models highlight the limitations of current models in handling physics-related tasks. We hope that our dataset and evaluation methodology will jointly advance the development of LLMs in the field of physics.

From professional research to everyday planning, many tasks are bottlenecked by wide-scale information seeking, which is more repetitive than cognitively complex. With the rapid development of Large Language Models (LLMs), automated search agents powered by LLMs offer a promising solution to liberate humans from this tedious work. However, the capability of these agents to perform such "wide-context" collection reliably and completely remains largely unevaluated due to a lack of suitable benchmarks. To bridge this gap, we introduce WideSearch, a new benchmark engineered to evaluate agent reliability on these large-scale collection tasks. The benchmark features 200 manually curated questions (100 in English, 100 in Chinese) from over 15 diverse domains, grounded in real user queries. Each task requires agents to collect large-scale atomic information, which could be verified one by one objectively, and arrange it into a well-organized output. A rigorous five-stage quality control pipeline ensures the difficulty, completeness, and verifiability of the dataset. We benchmark over 10 state-of-the-art agentic search systems, including single-agent, multi-agent frameworks, and end-to-end commercial systems. Most systems achieve overall success rates near 0\%, with the best performer reaching just 5\%. However, given sufficient time, cross-validation by multiple human testers can achieve a near 100\% success rate. These results demonstrate that present search agents have critical deficiencies in large-scale information seeking, underscoring urgent areas for future research and development in agentic search. Our dataset, evaluation pipeline, and benchmark results have been publicly released at https://widesearch-seed.github.io/

This work delved into the realm of automatic text generation, exploring a variety of techniques ranging from traditional deterministic approaches to more modern stochastic methods. Through analysis of greedy search, beam search, top-k sampling, top-p sampling, contrastive searching, and locally typical searching, this work has provided valuable insights into the strengths, weaknesses, and potential applications of each method. Each text-generating method is evaluated using several standard metrics and a comparative study has been made on the performance of the approaches. Finally, some future directions of research in the field of automatic text generation are also identified.

Large language models (LLMs) have demonstrated impressive performance on reasoning tasks, including mathematical reasoning. However, the current evaluation mostly focuses on carefully constructed benchmarks and neglects the consideration of real-world reasoning problems that present missing or contradictory conditions, known as ill-defined problems. To further study this problem, we develop a largescale benchmark called Problems with Missing and Contradictory conditions ( PMC) containing over 5,000 validated ill-defined mathematical problems. Our preliminary experiments through PMC reveal two challenges about existing methods: (1) traditional methods exhibit a trade-off between solving accuracy and rejection capabilities, and (2) formal methods struggle with modeling complex problems. To address these challenges, We develop Variable-Constraint Search (VCSEARCH), a trainingfree framework that leverages formal language to detect ill-defined problems, where a variableconstraint pair search strategy is incorporated to improve the modeling capability of formal language. Extensive experiments demonstrate that VCSEARCH improves the accuracy of identifying unsolvable problems by at least 12% across different LLMs, thus achieving stronger robust mathematical reasoning ability.

Recent advances in Large Language Models (LLMs) and Large Reasoning Models (LRMs) have enabled agentic search systems that interleave multi-step reasoning with external tool use. However, existing frameworks largely rely on unstructured natural-language reasoning and accumulate raw intermediate traces in the context, which often leads to unstable reasoning trajectories, context overflow, and degraded performance on complex multi-hop queries. In this study, we introduce Laser, a general framework for stabilizing and scaling agentic search. Laser defines a symbolic action protocol that organizes agent behaviors into three spaces: planning, task-solving, and retrospection. Each action is specified with explicit semantics and a deterministic execution format, enabling structured and logical reasoning processes and reliable action parsing. This design makes intermediate decisions interpretable and traceable, enhancing explicit retrospection and fine-grained control over reasoning trajectories. In coordination with parsable actions, Laser further maintains a compact context register that stores only essential states of the reasoning process, allowing the agent to reason over long horizons without uncontrolled context expansion. Experiments on Qwen2.5/3-series models across challenging multi-hop QA datasets show that Laser consistently outperforms existing agentic search baselines under both prompting-only and fine-tuning settings, demonstrating that Laser provides a principled and effective foundation for robust, scalable agentic search.

Boolean query construction is often critical for medical systematic review literature search. To create an effective Boolean query, systematic review researchers typically spend weeks coming up with effective query terms and combinations. One challenge to creating an effective systematic review Boolean query is the selection of effective MeSH Terms to include in the query. In our previous work, we created neural MeSH term suggestion methods and compared them to state-of-the-art MeSH term suggestion methods. We found neural MeSH term suggestion methods to be highly effective. In this demonstration, we build upon our previous work by creating (1) a Web-based MeSH term suggestion prototype system that allows users to obtain suggestions from a number of underlying methods and (2) a Python library that implements ours and others' MeSH term suggestion methods and that is aimed at researchers who want to further investigate, create or deploy such type of methods. We describe the architecture of the web-based system and how to use it for the MeSH term suggestion task. For the Python library, we describe how the library can be used for advancing further research and experimentation, and we validate the results of the methods contained in the library on standard datasets. Our web-based prototype system is available at http://ielab-mesh-suggest.uqcloud.net, while our Python library is at https://github.com/ielab/meshsuggestlib.

Sampling-based search, a simple paradigm for utilizing test-time compute, involves generating multiple candidate responses and selecting the best one -- typically by verifying each response for correctness. In this paper, we study the scaling trends governing sampling-based search. Among our findings is that simply scaling up a minimalist implementation that uses only random sampling and direct self-verification results in sustained performance improvements that, for example, elevate the Gemini v1.5 Pro model's reasoning capabilities past that of o1-Preview on popular benchmarks. We partially attribute the scalability of sampling-based search to a phenomenon of implicit scaling, where sampling a larger pool of responses in turn improves verification accuracy. We further identify two useful principles for improving self-verification capabilities with test-time compute: (1) comparing across responses provides helpful signals about the locations of errors and hallucinations, and (2) different model output styles are useful for different contexts -- chains of thought are useful for reasoning but harder to verify. We also find that, though accurate verification can be elicited, frontier models demonstrate remarkably weak out-of-box verification capabilities and introduce a benchmark to measure progress on these deficiencies.

Large language models (LLMs) have shown great promise in automating data science workflows, but existing models still struggle with multi-step reasoning and tool use, which limits their effectiveness on complex data analysis tasks. To address this, we propose a scalable pipeline that extracts high-quality, tool-based data analysis tasks and their executable multi-step solutions from real-world Jupyter notebooks and associated data files. Using this pipeline, we introduce NbQA, a large-scale dataset of standardized task-solution pairs that reflect authentic tool-use patterns in practical data science scenarios. To further enhance multi-step reasoning, we present Jupiter, a framework that formulates data analysis as a search problem and applies Monte Carlo Tree Search (MCTS) to generate diverse solution trajectories for value model learning. During inference, Jupiter combines the value model and node visit counts to efficiently collect executable multi-step plans with minimal search steps. Experimental results show that Qwen2.5-7B and 14B-Instruct models on NbQA solve 77.82% and 86.38% of tasks on InfiAgent-DABench, respectively-matching or surpassing GPT-4o and advanced agent frameworks. Further evaluations demonstrate improved generalization and stronger tool-use reasoning across diverse multi-step reasoning tasks.

The rise of large language models (LLMs) had a transformative impact on search, ushering in a new era of search engines that are capable of generating search results in natural language text, imbued with citations for supporting sources. Building generative information-seeking models demands openly accessible datasets, which currently remain lacking. In this paper, we introduce a new dataset, HAGRID (Human-in-the-loop Attributable Generative Retrieval for Information-seeking Dataset) for building end-to-end generative information-seeking models that are capable of retrieving candidate quotes and generating attributed explanations. Unlike recent efforts that focus on human evaluation of black-box proprietary search engines, we built our dataset atop the English subset of MIRACL, a publicly available information retrieval dataset. HAGRID is constructed based on human and LLM collaboration. We first automatically collect attributed explanations that follow an in-context citation style using an LLM, i.e. GPT-3.5. Next, we ask human annotators to evaluate the LLM explanations based on two criteria: informativeness and attributability. HAGRID serves as a catalyst for the development of information-seeking models with better attribution capabilities.

We provide a reproducible, end-to-end demonstration of vector search with OpenAI embeddings using Lucene on the popular MS MARCO passage ranking test collection. The main goal of our work is to challenge the prevailing narrative that a dedicated vector store is necessary to take advantage of recent advances in deep neural networks as applied to search. Quite the contrary, we show that hierarchical navigable small-world network (HNSW) indexes in Lucene are adequate to provide vector search capabilities in a standard bi-encoder architecture. This suggests that, from a simple cost-benefit analysis, there does not appear to be a compelling reason to introduce a dedicated vector store into a modern "AI stack" for search, since such applications have already received substantial investments in existing, widely deployed infrastructure.

This paper explores the potential of contextualized word embeddings (CWEs) as a new tool in the history, philosophy, and sociology of science (HPSS) for studying contextual and evolving meanings of scientific concepts. Using the term "Planck" as a test case, I evaluate five BERT-based models with varying degrees of domain-specific pretraining, including my custom model Astro-HEP-BERT, trained on the Astro-HEP Corpus, a dataset containing 21.84 million paragraphs from 600,000 articles in astrophysics and high-energy physics. For this analysis, I compiled two labeled datasets: (1) the Astro-HEP-Planck Corpus, consisting of 2,900 labeled occurrences of "Planck" sampled from 1,500 paragraphs in the Astro-HEP Corpus, and (2) a physics-related Wikipedia dataset comprising 1,186 labeled occurrences of "Planck" across 885 paragraphs. Results demonstrate that the domain-adapted models outperform the general-purpose ones in disambiguating the target term, predicting its known meanings, and generating high-quality sense clusters, as measured by a novel purity indicator I developed. Additionally, this approach reveals semantic shifts in the target term over three decades in the unlabeled Astro-HEP Corpus, highlighting the emergence of the Planck space mission as a dominant sense. The study underscores the importance of domain-specific pretraining for analyzing scientific language and demonstrates the cost-effectiveness of adapting pretrained models for HPSS research. By offering a scalable and transferable method for modeling the meanings of scientific concepts, CWEs open up new avenues for investigating the socio-historical dynamics of scientific discourses.

Large Language Models (LLMs) have exhibited an impressive capability to perform reasoning tasks, especially if they are encouraged to generate a sequence of intermediate steps. Reasoning performance can be improved by suitably combining multiple LLM responses, generated either in parallel in a single query, or via sequential interactions with LLMs throughout the reasoning process. Existing strategies for combination, such as self-consistency and progressive-hint-prompting, make inefficient usage of the LLM responses. We present Hint Marginalization, a novel and principled algorithmic framework to enhance the reasoning capabilities of LLMs. Our approach can be viewed as an iterative sampling strategy for forming a Monte Carlo approximation of an underlying distribution of answers, with the goal of identifying the mode the most likely answer. Empirical evaluation on several benchmark datasets for arithmetic reasoning demonstrates the superiority of the proposed approach.

In recent years, the rapid advancement of Large Language Models (LLMs) has transformed the landscape of scientific research, offering unprecedented support across various stages of the research cycle. This paper presents the first systematic survey dedicated to exploring how LLMs are revolutionizing the scientific research process. We analyze the unique roles LLMs play across four critical stages of research: hypothesis discovery, experiment planning and implementation, scientific writing, and peer reviewing. Our review comprehensively showcases the task-specific methodologies and evaluation benchmarks. By identifying current challenges and proposing future research directions, this survey not only highlights the transformative potential of LLMs, but also aims to inspire and guide researchers and practitioners in leveraging LLMs to advance scientific inquiry. Resources are available at the following repository: https://github.com/du-nlp-lab/LLM4SR

Systems of interacting objects often evolve under the influence of field effects that govern their dynamics, yet previous works have abstracted away from such effects, and assume that systems evolve in a vacuum. In this work, we focus on discovering these fields, and infer them from the observed dynamics alone, without directly observing them. We theorize the presence of latent force fields, and propose neural fields to learn them. Since the observed dynamics constitute the net effect of local object interactions and global field effects, recently popularized equivariant networks are inapplicable, as they fail to capture global information. To address this, we propose to disentangle local object interactions -- which are SE(n) equivariant and depend on relative states -- from external global field effects -- which depend on absolute states. We model interactions with equivariant graph networks, and combine them with neural fields in a novel graph network that integrates field forces. Our experiments show that we can accurately discover the underlying fields in charged particles settings, traffic scenes, and gravitational n-body problems, and effectively use them to learn the system and forecast future trajectories.

Autonomous agents powered by language models (LMs) have demonstrated promise in their ability to perform decision-making tasks such as web automation. However, a key limitation remains: LMs, primarily optimized for natural language understanding and generation, struggle with multi-step reasoning, planning, and using environmental feedback when attempting to solve realistic computer tasks. Towards addressing this, we propose an inference-time search algorithm for LM agents to explicitly perform exploration and multi-step planning in interactive web environments. Our approach is a form of best-first tree search that operates within the actual environment space, and is complementary with most existing state-of-the-art agents. It is the first tree search algorithm for LM agents that shows effectiveness on realistic web tasks. On the challenging VisualWebArena benchmark, applying our search algorithm on top of a GPT-4o agent yields a 39.7% relative increase in success rate compared to the same baseline without search, setting a state-of-the-art success rate of 26.4%. On WebArena, search also yields a 28.0% relative improvement over a baseline agent, setting a competitive success rate of 19.2%. Our experiments highlight the effectiveness of search for web agents, and we demonstrate that performance scales with increased test-time compute. We conduct a thorough analysis of our results to highlight improvements from search, limitations, and promising directions for future work. Our code and models are publicly released at https://jykoh.com/search-agents.

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N{+}D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D{=}1 and to diffusion models when D{to}infty. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D{to} infty) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64{times}64 datasets, with FID scores of 1.91/2.43 when D{=}2048/128. In class-conditional setting, D{=}2048 yields current state-of-the-art FID of 1.74 on CIFAR-10. In addition, we demonstrate that models with smaller D exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp