Bang Liu

Yang Ding, Jing Yu, Bang Liu et al.

Knowledge-based visual question answering requires the ability of associating external knowledge for open-ended cross-modal scene understanding. One limitation of existing solutions is that they capture relevant knowledge from text-only knowledge bases, which merely contain facts expressed by first-order predicates or language descriptions while lacking complex but indispensable multimodal knowledge for visual understanding. How to construct vision-relevant and explainable multimodal knowledge for the VQA scenario has been less studied. In this paper, we propose MuKEA to represent multimodal knowledge by an explicit triplet to correlate visual objects and fact answers with implicit relations. To bridge the heterogeneous gap, we propose three objective losses to learn the triplet representations from complementary views: embedding structure, topological relation and semantic space. By adopting a pre-training and fine-tuning learning strategy, both basic and domain-specific multimodal knowledge are progressively accumulated for answer prediction. We outperform the state-of-the-art by 3.35% and 6.08% respectively on two challenging knowledge-required datasets: OK-VQA and KRVQA. Experimental results prove the complementary benefits of the multimodal knowledge with existing knowledge bases and the advantages of our end-to-end framework over the existing pipeline methods. The code is available at https://github.com/AndersonStra/MuKEA.

Yi Cheng, Wenge Liu, Wenjie Li et al.

Providing Emotional Support (ES) to soothe people in emotional distress is an essential capability in social interactions. Most existing researches on building ES conversation systems only considered single-turn interactions with users, which was over-simplified. In comparison, multi-turn ES conversation systems can provide ES more effectively, but face several new technical challenges, including: (1) how to adopt appropriate support strategies to achieve the long-term dialogue goal of comforting the user's emotion; (2) how to dynamically model the user's state. In this paper, we propose a novel system MultiESC to address these issues. For strategy planning, drawing inspiration from the A* search algorithm, we propose lookahead heuristics to estimate the future user feedback after using particular strategies, which helps to select strategies that can lead to the best long-term effects. For user state modeling, MultiESC focuses on capturing users' subtle emotional expressions and understanding their emotion causes. Extensive experiments show that MultiESC significantly outperforms competitive baselines in both dialogue generation and strategy planning. Our codes are available at https://github.com/lwgkzl/MultiESC.

Sijie Cheng, Zhouhong Gu, Bang Liu et al. · tsinghua

Taxonomies have been widely used in various domains to underpin numerous applications. Specially, product taxonomies serve an essential role in the e-commerce domain for the recommendation, browsing, and query understanding. However, taxonomies need to constantly capture the newly emerged terms or concepts in e-commerce platforms to keep up-to-date, which is expensive and labor-intensive if it relies on manual maintenance and updates. Therefore, we target the taxonomy expansion task to attach new concepts to existing taxonomies automatically. In this paper, we present a self-supervised and user behavior-oriented product taxonomy expansion framework to append new concepts into existing taxonomies. Our framework extracts hyponymy relations that conform to users' intentions and cognition. Specifically, i) to fully exploit user behavioral information, we extract candidate hyponymy relations that match user interests from query-click concepts; ii) to enhance the semantic information of new concepts and better detect hyponymy relations, we model concepts and relations through both user-generated content and structural information in existing taxonomies and user click logs, by leveraging Pre-trained Language Models and Graph Neural Network combined with Contrastive Learning; iii) to reduce the cost of dataset construction and overcome data skews, we construct a high-quality and balanced training dataset from existing taxonomy with no supervision. Extensive experiments on real-world product taxonomies in Meituan Platform, a leading Chinese vertical e-commerce platform to order take-out with more than 70 million daily active users, demonstrate the superiority of our proposed framework over state-of-the-art methods. Notably, our method enlarges the size of real-world product taxonomies from 39,263 to 94,698 relations with 88% precision.

Yili Li, Jing Yu, Keke Gai et al.

Current text-video retrieval methods mainly rely on cross-modal matching between queries and videos to calculate their similarity scores, which are then sorted to obtain retrieval results. This method considers the matching between each candidate video and the query, but it incurs a significant time cost and will increase notably with the increase of candidates. Generative models are common in natural language processing and computer vision, and have been successfully applied in document retrieval, but their application in multimodal retrieval remains unexplored. To enhance retrieval efficiency, in this paper, we introduce a model-based video indexer named T2VIndexer, which is a sequence-to-sequence generative model directly generating video identifiers and retrieving candidate videos with constant time complexity. T2VIndexer aims to reduce retrieval time while maintaining high accuracy. To achieve this goal, we propose video identifier encoding and query-identifier augmentation approaches to represent videos as short sequences while preserving their semantic information. Our method consistently enhances the retrieval efficiency of current state-of-the-art models on four standard datasets. It enables baselines with only 30\%-50\% of the original retrieval time to achieve better retrieval performance on MSR-VTT (+1.0%), MSVD (+1.8%), ActivityNet (+1.5%), and DiDeMo (+0.2%). The code is available at https://github.com/Lilidamowang/T2VIndexer-generativeSearch.

Xiaoqiang Wang, Bang Liu, Siliang Tang et al. · mila

Existing metrics for assessing question generation not only require costly human reference but also fail to take into account the input context of generation, rendering the lack of deep understanding of the relevance between the generated questions and input contexts. As a result, they may wrongly penalize a legitimate and reasonable candidate question when it (i) involves complicated reasoning with the context or (ii) can be grounded by multiple evidences in the context. In this paper, we propose $\textbf{QRelScore}$, a context-aware $\underline{\textbf{Rel}}$evance evaluation metric for $\underline{\textbf{Q}}$uestion Generation. Based on off-the-shelf language models such as BERT and GPT2, QRelScore employs both word-level hierarchical matching and sentence-level prompt-based generation to cope with the complicated reasoning and diverse generation from multiple evidences, respectively. Compared with existing metrics, our experiments demonstrate that QRelScore is able to achieve a higher correlation with human judgments while being much more robust to adversarial samples.

Zhiyuan Sun, Haochen Shi, Marc-Alexandre Côté et al. · microsoft-research

Large language models (LLMs) have been increasingly applied to tasks in language understanding and interactive decision-making, with their impressive performance largely attributed to the extensive domain knowledge embedded within them. However, the depth and breadth of this knowledge can vary across domains. Many existing approaches assume that LLMs possess a comprehensive understanding of their environment, often overlooking potential gaps in their grasp of actual world dynamics. To address this, we introduce Discover, Verify, and Evolve (DiVE), a framework that discovers world dynamics from a small number of demonstrations, verifies the accuracy of these dynamics, and evolves new, advanced dynamics tailored to the current situation. Through extensive evaluations, we assess the impact of each component on performance and compare the dynamics generated by DiVE to human-annotated dynamics. Our results show that LLMs guided by DiVE make more informed decisions, achieving rewards comparable to human players in the Crafter environment and surpassing methods that require prior task-specific training in the MiniHack environment.

Xiaoqiang Wang, Bang Liu, Fangli Xu et al. · mila

Machine Reading Comprehension (MRC) reveals the ability to understand a given text passage and answer questions based on it. Existing research works in MRC rely heavily on large-size models and corpus to improve the performance evaluated by metrics such as Exact Match ($EM$) and $F_1$. However, such a paradigm lacks sufficient interpretation to model capability and can not efficiently train a model with a large corpus. In this paper, we argue that a deep understanding of model capabilities and data properties can help us feed a model with appropriate training data based on its learning status. Specifically, we design an MRC capability assessment framework that assesses model capabilities in an explainable and multi-dimensional manner. Based on it, we further uncover and disentangle the connections between various data properties and model performance. Finally, to verify the effectiveness of the proposed MRC capability assessment framework, we incorporate it into a curriculum learning pipeline and devise a Capability Boundary Breakthrough Curriculum (CBBC) strategy, which performs a model capability-based training to maximize the data value and improve training efficiency. Extensive experiments demonstrate that our approach significantly improves performance, achieving up to an 11.22% / 8.71% improvement of $EM$ / $F_1$ on MRC tasks.

Junlin He, Yihong Tang, Tong Nie et al.

Human mobility generation aims to synthesize realistic trip chains for target populations based on individual features. Existing paradigms, including deep generative models, LLM-based methods, and traditional heuristics, struggle to satisfy the complex demands of this task while simultaneously maintaining interpretability, behavioral plausibility, population-level distributional alignment, and inference efficiency. To bridge this gap, we introduce MobEvolve, the first agentic self-evolving heuristic framework for human mobility generation. MobEvolve initializes a behavior-inspired heuristic system and employs an LLM agent to iteratively evolve its internal logic. By diagnosing empirical misalignments and failure cases on a validation set, the agent proposes targeted updates and accumulates evolution memory for cumulative self-improvement. Extensive evaluations on the Singapore and Montreal benchmarks demonstrate that MobEvolve significantly outperforms state-of-the-art deep generative and LLM-based methods in individual trajectory fidelity, population-level distribution alignment, and behavioral plausibility, while preserving interpretability and high inference efficiency.

Huan Zhang, Yizhan Li, Wenhao Huang et al. · mila

The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan, act, and learn across the full discovery loop. This survey advances a unique pipeline-centric view that spans from corpus curation and pretraining, through domain adaptation and instruction tuning, to goal-conditioned agents interfacing with simulation and experimental platforms. Unlike prior reviews, we treat the entire process as an end-to-end system to be optimized for tangible discovery outcomes rather than proxy benchmarks. This perspective allows us to trace how upstream design choices-such as data curation and training objectives-can be aligned with downstream experimental success through effective credit assignment. To bridge communities and establish a shared frame of reference, we first present an integrated lens that aligns terminology, evaluation, and workflow stages across AI and materials science. We then analyze the field through two focused lenses: From the AI perspective, the survey details LLM strengths in pattern recognition, predictive analytics, and natural language processing for literature mining, materials characterization, and property prediction; from the materials science perspective, it highlights applications in materials design, process optimization, and the acceleration of computational workflows via integration with external tools (e.g., DFT, robotic labs). Finally, we contrast passive, reactive approaches with agentic design, cataloging current contributions while motivating systems that pursue long-horizon goals with autonomy, memory, and tool use. This survey charts a practical roadmap towards autonomous, safety-aware LLM agents aimed at discovering novel and useful materials.

Jianhao Ruan, Zhihao Xu, Yiran Peng et al.

Language agents have shown strong promise for task automation. Realizing this promise for increasingly complex, long-horizon tasks has driven the rise of a sub-agent-as-tools paradigm for multi-turn task solving. However, existing designs still lack a dynamic abstraction view of sub-agents, thereby hurting adaptability. We address this challenge with a unified, framework-agnostic agent abstraction that models any agent as a tuple Instruction, Context, Tools, Model. This tuple acts as a compositional recipe for capabilities, enabling the system to spawn specialized executors for each task on demand. Building on this abstraction, we introduce an agentic system AOrchestra, where the central orchestrator concretizes the tuple at each step: it curates task-relevant context, selects tools and models, and delegates execution via on-the-fly automatic agent creation. Such designs enable reducing human engineering efforts, and remain framework-agnostic with plug-and-play support for diverse agents as task executors. It also enables a controllable performance-cost trade-off, allowing the system to approach Pareto-efficient. Across three challenging benchmarks (GAIA, SWE-Bench, Terminal-Bench), AOrchestra achieves 16.28% relative improvement against the strongest baseline when paired with Gemini-3-Flash. The code is available at: https://github.com/FoundationAgents/AOrchestra

Yu Song, Santiago Miret, Huan Zhang et al.

We propose an instruction-based process for trustworthy data curation in materials science (MatSci-Instruct), which we then apply to finetune a LLaMa-based language model targeted for materials science (HoneyBee). MatSci-Instruct helps alleviate the scarcity of relevant, high-quality materials science textual data available in the open literature, and HoneyBee is the first billion-parameter language model specialized to materials science. In MatSci-Instruct we improve the trustworthiness of generated data by prompting multiple commercially available large language models for generation with an Instructor module (e.g. Chat-GPT) and verification from an independent Verifier module (e.g. Claude). Using MatSci-Instruct, we construct a dataset of multiple tasks and measure the quality of our dataset along multiple dimensions, including accuracy against known facts, relevance to materials science, as well as completeness and reasonableness of the data. Moreover, we iteratively generate more targeted instructions and instruction-data in a finetuning-evaluation-feedback loop leading to progressively better performance for our finetuned HoneyBee models. Our evaluation on the MatSci-NLP benchmark shows HoneyBee's outperformance of existing language models on materials science tasks and iterative improvement in successive stages of instruction-data refinement. We study the quality of HoneyBee's language modeling through automatic evaluation and analyze case studies to further understand the model's capabilities and limitations. Our code and relevant datasets are publicly available at \url{https://github.com/BangLab-UdeM-Mila/NLP4MatSci-HoneyBee}.

Wangjie Jiang, Zhihao Ye, Zijing Ou et al.

Chinese Spelling Correction (CSC) is gaining increasing attention due to its promise of automatically detecting and correcting spelling errors in Chinese texts. Despite its extensive use in many applications, like search engines and optical character recognition systems, little has been explored in medical scenarios in which complex and uncommon medical entities are easily misspelled. Correcting the misspellings of medical entities is arguably more difficult than those in the open domain due to its requirements of specificdomain knowledge. In this work, we define the task of Medical-domain Chinese Spelling Correction and propose MCSCSet, a large scale specialist-annotated dataset that contains about 200k samples. In contrast to the existing open-domain CSC datasets, MCSCSet involves: i) extensive real-world medical queries collected from Tencent Yidian, ii) corresponding misspelled sentences manually annotated by medical specialists. To ensure automated dataset curation, MCSCSet further offers a medical confusion set consisting of the commonly misspelled characters of given Chinese medical terms. This enables one to create the medical misspelling dataset automatically. Extensive empirical studies have shown significant performance gaps between the open-domain and medical-domain spelling correction, highlighting the need to develop high-quality datasets that allow for Chinese spelling correction in specific domains. Moreover, our work benchmarks several representative Chinese spelling correction models, establishing baselines for future work.

Yuyan Chen, Zhixu Li, Jiaqing Liang et al.

Humor understanding is an important and challenging research in natural language processing. As the popularity of pre-trained language models (PLMs), some recent work makes preliminary attempts to adopt PLMs for humor recognition and generation. However, these simple attempts do not substantially answer the question: {\em whether PLMs are capable of humor understanding?} This paper is the first work that systematically investigates the humor understanding ability of PLMs. For this purpose, a comprehensive framework with three evaluation steps and four evaluation tasks is designed. We also construct a comprehensive Chinese humor dataset, which can fully meet all the data requirements of the proposed evaluation framework. Our empirical study on the Chinese humor dataset yields some valuable observations, which are of great guiding value for future optimization of PLMs in humor understanding and generation.

Sifan Wu, Amir Khasahmadi, Mor Katz et al.

Parametric Computer-Aided Design (CAD) is central to contemporary mechanical design. However, it encounters challenges in achieving precise parametric sketch modeling and lacks practical evaluation metrics suitable for mechanical design. We harness the capabilities of pre-trained foundation models, renowned for their successes in natural language processing and computer vision, to develop generative models specifically for CAD. These models are adept at understanding complex geometries and design reasoning, a crucial advancement in CAD technology. In this paper, we propose CadVLM, an end-to-end vision language model for CAD generation. Our approach involves adapting pre-trained foundation models to manipulate engineering sketches effectively, integrating both sketch primitive sequences and sketch images. Extensive experiments demonstrate superior performance on multiple CAD sketch generation tasks such as CAD autocompletion, CAD autoconstraint, and image conditional generation. To our knowledge, this is the first instance of a multimodal Large Language Model (LLM) being successfully applied to parametric CAD generation, representing a pioneering step in the field of computer-aided mechanical design.

Shengyao Lu, Bang Liu, Keith G. Mills et al.

Systematicity, i.e., the ability to recombine known parts and rules to form new sequences while reasoning over relational data, is critical to machine intelligence. A model with strong systematicity is able to train on small-scale tasks and generalize to large-scale tasks. In this paper, we propose R5, a relational reasoning framework based on reinforcement learning that reasons over relational graph data and explicitly mines underlying compositional logical rules from observations. R5 has strong systematicity and being robust to noisy data. It consists of a policy value network equipped with Monte Carlo Tree Search to perform recurrent relational prediction and a backtrack rewriting mechanism for rule mining. By alternately applying the two components, R5 progressively learns a set of explicit rules from data and performs explainable and generalizable relation prediction. We conduct extensive evaluations on multiple datasets. Experimental results show that R5 outperforms various embedding-based and rule induction baselines on relation prediction tasks while achieving a high recall rate in discovering ground truth rules.

Haochen Shi, Xingdi Yuan, Bang Liu

We study continual skill acquisition in open-ended embodied environments where an agent must construct, refine, and reuse an expanding library of executable skills. We introduce the Programmatic Skill Network (PSN), a framework in which skills are executable symbolic programs forming a compositional network that evolves through experience. PSN defines three core mechanisms instantiated via large language models: (1)REFLECT for structured fault localization over skill compositions, (2) progressive optimization with maturity-aware update gating that stabilizes reliable skills while maintaining plasticity for uncertain ones, and (3) canonical structural refactoring under rollback validation that maintains network compactness. We further show that PSN's learning dynamics exhibit structural parallels to neural network training. Experiments on MineDojo and Crafter demonstrate robust skill reuse, rapid adaptation, and strong generalization across open-ended task distributions.\footnote{We plan to open-source the code.

Ailisi Li, Xueyao Jiang, Bang Liu et al.

Math Word Problems (MWP) is an important task that requires the ability of understanding and reasoning over mathematical text. Existing approaches mostly formalize it as a generation task by adopting Seq2Seq or Seq2Tree models to encode an input math problem in natural language as a global representation and generate the output mathematical expression. Such approaches only learn shallow heuristics and fail to capture fine-grained variations in inputs. In this paper, we propose to model a math word problem in a fine-to-coarse manner to capture both the local fine-grained information and the global logical structure of it. Instead of generating a complete equation sequence or expression tree from the global features, we iteratively combine low-level operands to predict a higher-level operator, abstracting the problem and reasoning about the solving operators from bottom to up. Our model is naturally more sensitive to local variations and can better generalize to unseen problem types. Extensive evaluations on Math23k and SVAMP datasets demonstrate the accuracy and robustness of our method.

Yuyan Chen, Zhihao Wen, Ge Fan et al.

Prompt engineering, as an efficient and effective way to leverage Large Language Models (LLM), has drawn a lot of attention from the research community. The existing research primarily emphasizes the importance of adapting prompts to specific tasks, rather than specific LLMs. However, a good prompt is not solely defined by its wording, but also binds to the nature of the LLM in question. In this work, we first quantitatively demonstrate that different prompts should be adapted to different LLMs to enhance their capabilities across various downstream tasks in NLP. Then we novelly propose a model-adaptive prompt optimizer (MAPO) method that optimizes the original prompts for each specific LLM in downstream tasks. Extensive experiments indicate that the proposed method can effectively refine prompts for an LLM, leading to significant improvements over various downstream tasks.

Sirui Hong, Yizhang Lin, Bang Liu et al. · tencent-ai, tsinghua

Large Language Model (LLM)-based agents have shown effectiveness across many applications. However, their use in data science scenarios requiring solving long-term interconnected tasks, dynamic data adjustments and domain expertise remains challenging. Previous approaches primarily focus on individual tasks, making it difficult to assess the complete data science workflow. Moreover, they struggle to handle real-time changes in intermediate data and fail to adapt dynamically to evolving task dependencies inherent to data science problems. In this paper, we present Data Interpreter, an LLM-based agent designed to automatically solve various data science problems end-to-end. Our Data Interpreter incorporates two key modules: 1) Hierarchical Graph Modeling, which breaks down complex problems into manageable subproblems, enabling dynamic node generation and graph optimization; and 2) Programmable Node Generation, a technique that refines and verifies each subproblem to iteratively improve code generation results and robustness. Extensive experiments consistently demonstrate the superiority of Data Interpreter. On InfiAgent-DABench, it achieves a 25% performance boost, raising accuracy from 75.9% to 94.9%. For machine learning and open-ended tasks, it improves performance from 88% to 95%, and from 60% to 97%, respectively. Moreover, on the MATH dataset, Data Interpreter achieves remarkable performance with a 26% improvement compared to state-of-the-art baselines. The code is available at https://github.com/geekan/MetaGPT.

Xinlin Li, Bang Liu, Rui Heng Yang et al.

Efficiently deploying deep neural networks on low-resource edge devices is challenging due to their ever-increasing resource requirements. To address this issue, researchers have proposed multiplication-free neural networks, such as Power-of-Two quantization, or also known as Shift networks, which aim to reduce memory usage and simplify computation. However, existing low-bit Shift networks are not as accurate as their full-precision counterparts, typically suffering from limited weight range encoding schemes and quantization loss. In this paper, we propose the DenseShift network, which significantly improves the accuracy of Shift networks, achieving competitive performance to full-precision networks for vision and speech applications. In addition, we introduce a method to deploy an efficient DenseShift network using non-quantized floating-point activations, while obtaining 1.6X speed-up over existing methods. To achieve this, we demonstrate that zero-weight values in low-bit Shift networks do not contribute to model capacity and negatively impact inference computation. To address this issue, we propose a zero-free shifting mechanism that simplifies inference and increases model capacity. We further propose a sign-scale decomposition design to enhance training efficiency and a low-variance random initialization strategy to improve the model's transfer learning performance. Our extensive experiments on various computer vision and speech tasks demonstrate that DenseShift outperforms existing low-bit multiplication-free networks and achieves competitive performance compared to full-precision networks. Furthermore, our proposed approach exhibits strong transfer learning performance without a drop in accuracy. Our code was released on GitHub.

Jiayi Zhang, Jinyu Xiang, Zhaoyang Yu et al.

Large language models (LLMs) have demonstrated remarkable potential in solving complex tasks across diverse domains, typically by employing agentic workflows that follow detailed instructions and operational sequences. However, constructing these workflows requires significant human effort, limiting scalability and generalizability. Recent research has sought to automate the generation and optimization of these workflows, but existing methods still rely on initial manual setup and fall short of achieving fully automated and effective workflow generation. To address this challenge, we reformulate workflow optimization as a search problem over code-represented workflows, where LLM-invoking nodes are connected by edges. We introduce AFlow, an automated framework that efficiently explores this space using Monte Carlo Tree Search, iteratively refining workflows through code modification, tree-structured experience, and execution feedback. Empirical evaluations across six benchmark datasets demonstrate AFlow's efficacy, yielding a 5.7% average improvement over state-of-the-art baselines. Furthermore, AFlow enables smaller models to outperform GPT-4o on specific tasks at 4.55% of its inference cost in dollars. The code is available at https://github.com/FoundationAgents/AFlow.

Jeremy Qin, Bang Liu, Quoc Dinh Nguyen

Black-box large language models (LLMs) are increasingly deployed in various environments, making it essential for these models to effectively convey their confidence and uncertainty, especially in high-stakes settings. However, these models often exhibit overconfidence, leading to potential risks and misjudgments. Existing techniques for eliciting and calibrating LLM confidence have primarily focused on general reasoning datasets, yielding only modest improvements. Accurate calibration is crucial for informed decision-making and preventing adverse outcomes but remains challenging due to the complexity and variability of tasks these models perform. In this work, we investigate the miscalibration behavior of black-box LLMs within the healthcare setting. We propose a novel method, \textit{Atypical Presentations Recalibration}, which leverages atypical presentations to adjust the model's confidence estimates. Our approach significantly improves calibration, reducing calibration errors by approximately 60\% on three medical question answering datasets and outperforming existing methods such as vanilla verbalized confidence, CoT verbalized confidence and others. Additionally, we provide an in-depth analysis of the role of atypicality within the recalibration framework.

Bang Liu, Borislav Mavrin, Linglong Kong et al.

In this paper, we study a new type of spatial sparse recovery problem, that is to infer the fine-grained spatial distribution of certain density data in a region only based on the aggregate observations recorded for each of its subregions. One typical example of this spatial sparse recovery problem is to infer spatial distribution of cellphone activities based on aggregate mobile traffic volumes observed at sparsely scattered base stations. We propose a novel Constrained Spatial Smoothing (CSS) approach, which exploits the local continuity that exists in many types of spatial data to perform sparse recovery via finite-element methods, while enforcing the aggregated observation constraints through an innovative use of the ADMM algorithm. We also improve the approach to further utilize additional geographical attributes. Extensive evaluations based on a large dataset of phone call records and a demographical dataset from the city of Milan show that our approach significantly outperforms various state-of-the-art approaches, including Spatial Spline Regression (SSR).

Huan Zhang, Yu Song, Ziyu Hou et al.

The emergence of specialized large language models (LLMs) has shown promise in addressing complex tasks for materials science. Many LLMs, however, often struggle with distinct complexities of material science tasks, such as materials science computational tasks, and often rely heavily on outdated implicit knowledge, leading to inaccuracies and hallucinations. To address these challenges, we introduce HoneyComb, the first LLM-based agent system specifically designed for materials science. HoneyComb leverages a novel, high-quality materials science knowledge base (MatSciKB) and a sophisticated tool hub (ToolHub) to enhance its reasoning and computational capabilities tailored to materials science. MatSciKB is a curated, structured knowledge collection based on reliable literature, while ToolHub employs an Inductive Tool Construction method to generate, decompose, and refine API tools for materials science. Additionally, HoneyComb leverages a retriever module that adaptively selects the appropriate knowledge source or tools for specific tasks, thereby ensuring accuracy and relevance. Our results demonstrate that HoneyComb significantly outperforms baseline models across various tasks in materials science, effectively bridging the gap between current LLM capabilities and the specialized needs of this domain. Furthermore, our adaptable framework can be easily extended to other scientific domains, highlighting its potential for broad applicability in advancing scientific research and applications.

Bang Liu, Yongfeng Gu, Jiayi Zhang et al.

Autonomous agents are moving from tools into a layer of social infrastructure: they browse, purchase, deploy software, manage systems, and increasingly interact with one another. As these systems scale, the bottleneck shifts away from raw model capability toward coordination. Agents need to form reliable relationships, organize multi-agent work, exchange value, support an AI economy, and stay safe and accountable under real-world oversight. This paper introduces the Foundation Protocol (FP), a graph-first coordination layer for an emerging human-AI society. FP unifies heterogeneous entities, including agents, tools, resources, humans, institutions, and organizations, and supports native multi-party organization and event-based collaboration. It also provides economic primitives for metering, receipts, and settlement, and treats policy, provenance, and audit as first-class concerns. FP is designed to wrap and bridge existing protocols rather than replace them, enabling incremental adoption while reducing integration and governance overhead. The aim is to keep autonomous agency composable while keeping accountability non-negotiable, so that coordination itself can become shared infrastructure for a human-AI society that is open, pluralistic, and governable.

Hossein Rajabzadeh, Suyuchen Wang, Hyock Ju Kwon et al.

We employ a tool-interacting divide-and-conquer strategy enabling large language models (LLMs) to answer complex multimodal multi-hop questions. In particular, we harness the power of large language models to divide a given multimodal multi-hop question into unimodal single-hop sub-questions to be answered by the appropriate tool from a predefined set of tools. After all corresponding tools provide the LLM with their answers, the LLM generates the next relevant unimodal single-hop question. To increase the reasoning ability of LLMs, we prompt chatGPT to generate a tool-interacting divide-and-conquer dataset. This dataset is then used to efficiently finetune the corresponding LLM. To assess the effectiveness of this approach, we conduct an evaluation on two recently introduced complex question-answering datasets. The experimental analysis demonstrate substantial improvements over existing state-of-the-art solutions, indicating the efficacy and generality of our strategy

Xiaoqiang Wang, Bang Liu · mila

Large language models (LLMs) and large multimodal models (LMMs) have shown great potential in automating complex tasks like web browsing and gaming. However, their ability to generalize across diverse applications remains limited, hindering broader utility. To address this challenge, we present OSCAR: Operating System Control via state-Aware reasoning and Re-planning. OSCAR is a generalist agent designed to autonomously navigate and interact with various desktop and mobile applications through standardized controls, such as mouse and keyboard inputs, while processing screen images to fulfill user commands. OSCAR translates human instructions into executable Python code, enabling precise control over graphical user interfaces (GUIs). To enhance stability and adaptability, OSCAR operates as a state machine, equipped with error-handling mechanisms and dynamic task re-planning, allowing it to efficiently adjust to real-time feedback and exceptions. We demonstrate OSCAR's effectiveness through extensive experiments on diverse benchmarks across desktop and mobile platforms, where it transforms complex workflows into simple natural language commands, significantly boosting user productivity. Our code will be open-source upon publication.

Xiaoqiang Wang, Chao Wang, Hadi Nekoei et al.

We present Mem-$π$, a framework for adaptive memory in large language model (LLM) agents, where useful guidance is generated on demand rather than retrieved from external memory stores. Existing memory-augmented agents typically rely on similarity-based retrieval from episodic memory banks or skill libraries, returning static entries that often misalign with the current context. In contrast, Mem-$π$ uses a dedicated language or vision-language model with its own parameters, separate from the downstream agent, to generate context-specific guidance for complex tasks. Conditioned on the current agent context, the model jointly decides when to produce guidance and what guidance to produce. We train it with a decision-content decoupled reinforcement learning (RL) objective, enabling it to abstain when generation would not help and otherwise produce concise, useful guidance. Across diverse agentic benchmarks spanning web navigation, terminal-based tool use, and text-based embodied interaction, Mem-$π$ consistently outperforms retrieval-based and prior RL-optimized memory baselines, achieving over 30% relative improvement on web navigation tasks.

Yizhan Li, Sifan Wu, Christopher Smith et al.

Writing clinical notes and documenting medical exams is a critical task for healthcare professionals, serving as a vital component of patient care documentation. However, manually writing these notes is time-consuming and can impact the amount of time clinicians can spend on direct patient interaction and other tasks. Consequently, the development of automated clinical note generation systems has emerged as a clinically meaningful area of research within AI for health. In this paper, we present three key contributions to the field of clinical note generation using large language models (LLMs). First, we introduce CliniKnote, a comprehensive dataset consisting of 1,200 complex doctor-patient conversations paired with their full clinical notes. This dataset, created and curated by medical experts with the help of modern neural networks, provides a valuable resource for training and evaluating models in clinical note generation tasks. Second, we propose the K-SOAP (Keyword, Subjective, Objective, Assessment, and Plan) note format, which enhances traditional SOAP~\cite{podder2023soap} (Subjective, Objective, Assessment, and Plan) notes by adding a keyword section at the top, allowing for quick identification of essential information. Third, we develop an automatic pipeline to generate K-SOAP notes from doctor-patient conversations and benchmark various modern LLMs using various metrics. Our results demonstrate significant improvements in efficiency and performance compared to standard LLM finetuning methods.

Jiayi Zhang, Fanqi Kong, Guibin Zhang et al.

Generalizable agents should adapt to diverse tasks and unseen environments beyond their training distribution. This position paper argues that such generalization requires environment scaling: expanding the distribution of executable rule-sets that agents interact with, rather than only increasing trajectories or tasks within fixed benchmarks. Current scaling practices largely focus on collecting more experience or broader task sets under fixed interaction rules, leaving agents brittle when underlying interfaces, dynamics, observations, or feedback signals change. The core challenge is therefore a world-level distribution shift: agents need systematic exposure to environments with meaningfully different executable rule-sets. To clarify this challenge, we propose a unified taxonomy that separates trajectory scaling, task scaling, and environment scaling by their primary deliverables and by what changes in the executable rule-set. Building on this taxonomy, we synthesize construction paradigms for scalable environments, contrasting programmatic generators that prioritize controllability and verifiability with generative world models that offer broader coverage and open-endedness. We further outline how environment scaling can be coupled with stateful learning mechanisms, emphasizing learned update rules for cross-environment adaptation. We conclude by discussing alternative perspectives and argue that scalable environments provide the essential substrate for measurable and controllable progress toward robust general agents.

Wenhao Huang, Qingwen Zeng, Qiyue Chen et al.

Large language model (LLM) agents often rely on long sequences of low-level textual actions, resulting in large effective decision horizons and high inference cost. While prior work has focused on improving inference efficiency through system-level optimizations or prompt engineering, we argue that a key bottleneck lies in the representation of the action space itself. We propose Latent Action Reparameterization (LAR), a framework that learns a compact latent action space in which each latent action corresponds to a multi-step semantic behavior. By reparameterizing agent actions into latent units, LAR enables decision making over a shorter effective horizon while preserving the expressiveness of the original action space. Unlike hand-crafted macros or hierarchical controllers, latent actions are learned from agent trajectories and integrated directly into the model, allowing both planning and execution to operate over abstract action representations. Across a range of LLM-based agent benchmarks, LAR significantly reduces the effective action horizon and improves inference efficiency under fixed compute budgets. As a consequence, our approach achieves substantial reductions in action tokens and corresponding wall-clock inference time, while maintaining or improving task success rates. These results suggest that action representation learning is a critical and underexplored factor in scaling efficient LLM agent inference, complementary to advances in model architecture and hardware.

Jiayi Zhang, Yongfeng Gu, Jianhao Ruan et al.

Agentic evolution has emerged as a powerful paradigm for improving programs, workflows, and scientific solutions by iteratively generating candidates, evaluating them, and using feedback to guide future search. However, existing methods are typically instantiated either as fixed hand-designed procedures that are modular but rigid, or as general-purpose agents that flexibly integrate feedback but can drift in long-horizon evolution. Both forms accumulate rich evidence over time, including candidates, feedback, traces, and failures, yet lack a stable interface for organizing this evidence and revising the mechanism that drives future evolution. We address this limitation by formulating agentic evolution as an interactive environment, where the accumulated evolution context serves as a process-level state. We introduce AEvo, a harnessed meta-editing framework in which a meta-agent observes this state and acts not by directly proposing the next candidate, but by editing the procedure or agent context that controls future evolution. This unified interface enables AEvo to steer both procedure-based and agent-based evolution, making accumulated evidence actionable for long-horizon search. Empirical evaluations on agentic and reasoning benchmarks show that AEvo outperforms five evolution baselines, achieving a 26 relative improvement over the strongest baseline. Across three open-ended optimization tasks, AEvo further outperforms four evolution baselines and achieves state-of-the-art performance under the same iteration budget.

Hao Xu, Xiangru Jian, Xinjian Zhao et al.

This paper introduces GraphOmni, a comprehensive benchmark designed to evaluate the reasoning capabilities of LLMs on graph-theoretic tasks articulated in natural language. GraphOmni encompasses diverse graph types, serialization formats, and prompting schemes, significantly exceeding prior efforts in both scope and depth. Through extensive systematic evaluation, we identify critical interactions among these dimensions, demonstrating their substantial impact on model performance. Our experiments reveal that state-of-the-art models like Claude-3.5 and o4-mini consistently outperform other models, yet even these leading models exhibit substantial room for improvement. Performance variability is evident depending on the specific combinations of factors we considered, underscoring the necessity of comprehensive evaluations across these interconnected dimensions. Additionally, we observe distinct impacts of serialization and prompting strategies between open-source and closed-source models, encouraging the development of tailored approaches. Motivated by the findings, we also propose a reinforcement learning-inspired framework that adaptively selects the optimal factors influencing LLM reasoning capabilities. This flexible and extendable benchmark not only deepens our understanding of LLM performance on structured tasks but also provides a robust foundation for advancing research in LLM-based graph reasoning. The code and datasets are available at https://github.com/GAI-Community/GraphOmni.

Zhaoyang Yu, Jiayi Zhang, Huixue Su et al.

Real-world tasks require decisions at varying granularities, and humans excel at this by leveraging a unified cognitive representation where planning is fundamentally understood as a high-level form of action. However, current Large Language Model (LLM)-based agents lack this crucial capability to operate fluidly across decision granularities. This limitation stems from existing paradigms that enforce a rigid separation between high-level planning and low-level action, which impairs dynamic adaptability and limits generalization. We propose ReCode (Recursive Code Generation), a novel paradigm that addresses this limitation by unifying planning and action within a single code representation. In this representation, ReCode treats high-level plans as abstract placeholder functions, which the agent then recursively decomposes into finer-grained sub-functions until reaching primitive actions. This recursive approach dissolves the rigid boundary between plan and action, enabling the agent to dynamically control its decision granularity. Furthermore, the recursive structure inherently generates rich, multi-granularity training data, enabling models to learn hierarchical decision-making processes. Extensive experiments show ReCode significantly surpasses advanced baselines in inference performance and demonstrates exceptional data efficiency in training, validating our core insight that unifying planning and action through recursive code generation is a powerful and effective approach to achieving universal granularity control. The code is available at https://github.com/FoundationAgents/ReCode.

Yupeng Xie, Zhiyang Zhang, Yifan Wu et al.

Visualization, a domain-specific yet widely used form of imagery, is an effective way to turn complex datasets into intuitive insights, and its value depends on whether data are faithfully represented, clearly communicated, and aesthetically designed. However, evaluating visualization quality is challenging: unlike natural images, it requires simultaneous judgment across data encoding accuracy, information expressiveness, and visual aesthetics. Although multimodal large language models (MLLMs) have shown promising performance in aesthetic assessment of natural images, no systematic benchmark exists for measuring their capabilities in evaluating visualizations. To address this, we propose VisJudge-Bench, the first comprehensive benchmark for evaluating MLLMs' performance in assessing visualization aesthetics and quality. It contains 3,090 expert-annotated samples from real-world scenarios, covering single visualizations, multiple visualizations, and dashboards across 32 chart types. Systematic testing on this benchmark reveals that even the most advanced MLLMs (such as GPT-5) still exhibit significant gaps compared to human experts in judgment, with a Mean Absolute Error (MAE) of 0.551 and a correlation with human ratings of only 0.429. To address this issue, we propose VisJudge, a model specifically designed for visualization aesthetics and quality assessment. Experimental results demonstrate that VisJudge significantly narrows the gap with human judgment, reducing the MAE to 0.442 (a 19.8% reduction) and increasing the consistency with human experts to 0.681 (a 58.7% improvement) compared to GPT-5. The benchmark is available at https://github.com/HKUSTDial/VisJudgeBench.

Jiayi Zhang, Yiran Peng, Fanqi Kong et al.

Humans naturally adapt to diverse environments by learning underlying rules across worlds with different dynamics, observations, and reward structures. In contrast, existing agents typically demonstrate improvements via self-evolving within a single domain, implicitly assuming a fixed environment distribution. Cross-environment learning has remained largely unmeasured: there is no standard collection of controllable, heterogeneous environments, nor a unified way to represent how agents learn. We address these gaps in two steps. First, we propose AutoEnv, an automated framework that treats environments as factorizable distributions over transitions, observations, and rewards, enabling low-cost (4.12 USD on average) generation of heterogeneous worlds. Using AutoEnv, we construct AutoEnv-36, a dataset of 36 environments with 358 validated levels, on which seven language models achieve 12-49% normalized reward, demonstrating the challenge of AutoEnv-36. Second, we formalize agent learning as a component-centric process driven by three stages of Selection, Optimization, and Evaluation applied to an improvable agent component. Using this formulation, we design eight learning methods and evaluate them on AutoEnv-36. Empirically, the gain of any single learning method quickly decrease as the number of environments increases, revealing that fixed learning methods do not scale across heterogeneous environments. Environment-adaptive selection of learning methods substantially improves performance but exhibits diminishing returns as the method space expands. These results highlight both the necessity and the current limitations of agent learning for scalable cross-environment generalization, and position AutoEnv and AutoEnv-36 as a testbed for studying cross-environment agent learning. The code is avaiable at https://github.com/FoundationAgents/AutoEnv.

Yizhan Li, Florence Cloutier, Sifan Wu et al.

Generating molecules that satisfy precise numeric constraints over multiple physicochemical properties is critical and challenging. Although large language models (LLMs) are expressive, they struggle with precise multi-objective control and numeric reasoning without external structure and feedback. We introduce \textbf{M olGen}, a fragment-level, retrieval-augmented, two-stage framework for molecule generation under multi-property constraints. Stage I : Prototype generation: a multi-agent reasoner performs retrieval-anchored, fragment-level edits to produce a candidate near the feasible region. Stage II : RL-based fine-grained optimization: a fragment-level optimizer trained with Group Relative Policy Optimization (GRPO) applies one- or multi-hop refinements to explicitly minimize the property errors toward our target while regulating edit complexity and deviation from the prototype. A large, automatically curated dataset with reasoning chains of fragment edits and measured property deltas underpins both stages, enabling deterministic, reproducible supervision and controllable multi-hop reasoning. Unlike prior work, our framework better reasons about molecules by leveraging fragments and supports controllable refinement toward numeric targets. Experiments on generation under two sets of property constraints (QED, LogP, Molecular Weight and HOMO, LUMO) show consistent gains in validity and precise satisfaction of multi-property targets, outperforming strong LLMs and graph-based algorithms.

Wei Zhou, Hong Huang, Ruize Shi et al.

Heterogeneous Graph Neural Networks(HGNNs) have advanced mainly through better encoders, yet their decoding/projection stage still relies on a single shared linear head, assuming it can map rich node embeddings to labels. We call this the Linear Projection Bottleneck: in heterogeneous graphs, contextual diversity and long-tail shifts make a global head miss fine semantics, overfit hub nodes, and underserve tail nodes. While Mixture-of-Experts(MoE) could help, naively applying it clashes with structural imbalance and risks expert collapse. We propose a Heterogeneous-aware Orthogonal Prototype Experts framework named HOPE, a plug-and-play replacement for the standard prediction head. HOPE uses learnable prototype-based routing to assign instances to experts by similarity, letting expert usage follow the natural long-tail distribution, and adds expert orthogonalization to encourage diversity and prevent collapse. Experiments on four real datasets show consistent gains across SOTA HGNN backbones with minimal overhead.

Yu Song, Santiago Miret, Bang Liu

We present MatSci-NLP, a natural language benchmark for evaluating the performance of natural language processing (NLP) models on materials science text. We construct the benchmark from publicly available materials science text data to encompass seven different NLP tasks, including conventional NLP tasks like named entity recognition and relation classification, as well as NLP tasks specific to materials science, such as synthesis action retrieval which relates to creating synthesis procedures for materials. We study various BERT-based models pretrained on different scientific text corpora on MatSci-NLP to understand the impact of pretraining strategies on understanding materials science text. Given the scarcity of high-quality annotated data in the materials science domain, we perform our fine-tuning experiments with limited training data to encourage the generalize across MatSci-NLP tasks. Our experiments in this low-resource training setting show that language models pretrained on scientific text outperform BERT trained on general text. MatBERT, a model pretrained specifically on materials science journals, generally performs best for most tasks. Moreover, we propose a unified text-to-schema for multitask learning on \benchmark and compare its performance with traditional fine-tuning methods. In our analysis of different training methods, we find that our proposed text-to-schema methods inspired by question-answering consistently outperform single and multitask NLP fine-tuning methods. The code and datasets are publicly available at \url{https://github.com/BangLab-UdeM-Mila/NLP4MatSci-ACL23}.

Jiuding Yang, Weidong Guo, Bang Liu et al.

Although conceptualization has been widely studied in semantics and knowledge representation, it is still challenging to find the most accurate concept phrases to characterize the main idea of a text snippet on the fast-growing social media. This is partly attributed to the fact that most knowledge bases contain general terms of the world, such as trees and cars, which do not have the defining power or are not interesting enough to social media app users. Another reason is that the intricacy of natural language allows the use of tense, negation and grammar to change the logic or emphasis of language, thus conveying completely different meanings. In this paper, we present TAG, a high-quality concept matching dataset consisting of 10,000 labeled pairs of fine-grained concepts and web-styled natural language sentences, mined from the open-domain social media. The concepts we consider represent the trending interests of online users. Associated with TAG is a concept graph of these fine-grained concepts and entities to provide the structural context information. We evaluate a wide range of popular neural text matching models as well as pre-trained language models on TAG, and point out their insufficiency to tag social media content with the most appropriate concept. We further propose a novel graph-graph matching method that demonstrates superior abstraction and generalization performance by better utilizing both the structural context in the concept graph and logic interactions between semantic units in the sentence via syntactic dependency parsing. We open-source both the TAG dataset and the proposed methods to facilitate further research.

Qianren Mao, Xi Li, Bang Liu et al.

Hashtag generation aims to generate short and informal topical tags from a microblog post, in which tokens or phrases form the hashtags. These tokens or phrases may originate from primary fragmental textual pieces (e.g., segments) in the original text and are separated into different segments. However, conventional sequence-to-sequence generation methods are hard to filter out secondary information from different textual granularity and are not good at selecting crucial tokens. Thus, they are suboptimal in generating more condensed hashtags. In this work, we propose a modified Transformer-based generation model with adding a segments-selection procedure for the original encoding and decoding phases. The segments-selection phase is based on a novel Segments Selection Mechanism (SSM) to model different textual granularity on global text, local segments, and tokens, contributing to generating condensed hashtags. Specifically, it first attends to primary semantic segments and then transforms discontinuous segments from the source text into a sequence of hashtags by selecting crucial tokens. Extensive evaluations on the two datasets reveal our approach's superiority with significant improvements to the extraction and generation baselines. The code and datasets are available at https://github.com/OpenSUM/HashtagGen.

Bang Liu, Xinfeng Li, Jiayi Zhang et al. · microsoft-research

The advent of large language models (LLMs) has catalyzed a transformative shift in artificial intelligence, paving the way for advanced intelligent agents capable of sophisticated reasoning, robust perception, and versatile action across diverse domains. As these agents increasingly drive AI research and practical applications, their design, evaluation, and continuous improvement present intricate, multifaceted challenges. This book provides a comprehensive overview, framing intelligent agents within modular, brain-inspired architectures that integrate principles from cognitive science, neuroscience, and computational research. We structure our exploration into four interconnected parts. First, we systematically investigate the modular foundation of intelligent agents, systematically mapping their cognitive, perceptual, and operational modules onto analogous human brain functionalities and elucidating core components such as memory, world modeling, reward processing, goal, and emotion. Second, we discuss self-enhancement and adaptive evolution mechanisms, exploring how agents autonomously refine their capabilities, adapt to dynamic environments, and achieve continual learning through automated optimization paradigms. Third, we examine multi-agent systems, investigating the collective intelligence emerging from agent interactions, cooperation, and societal structures. Finally, we address the critical imperative of building safe and beneficial AI systems, emphasizing intrinsic and extrinsic security threats, ethical alignment, robustness, and practical mitigation strategies necessary for trustworthy real-world deployment. By synthesizing modular AI architectures with insights from different disciplines, this survey identifies key research challenges and opportunities, encouraging innovations that harmonize technological advancement with meaningful societal benefit.

Huan Zhang, Yanjian Zhang, Guillaume Wisniewski et al.

We propose a sparsity-aware evolutionary (SAE) framework for model merging that involves iterative pruning-merging cycles to act as a novel mutation operator. We incorporate the sparsity constraints into the score function, which steers the evolutionary process to favor more sparse models, in addition to other conventional performance scores. Interestingly, the by-product of \textit{competition} for sparsity introduces an extra local \textit{attraction} and interplay into the evolutionary process: if one competitor has more zero elements, the other competitor's non-zero elements will occupy those positions, even though the less sparse competitor loses to the more sparse competitor in other positions. The proposed pipeline is evaluated on a variety of large-scale LLM benchmarks. Experiments demonstrate that our approach can improve model merging reliability across multiple benchmarks, and is easy to incorporate due to its simplicity and being orthogonal to most existing approaches.

Suyuchen Wang, Ivan Kobyzev, Peng Lu et al.

This paper addresses the challenge of train-short-test-long (TSTL) scenarios in Large Language Models (LLMs) equipped with Rotary Position Embedding (RoPE), where models pre-trained on shorter sequences face difficulty with out-of-distribution (OOD) token positions in longer sequences. We introduce Resonance RoPE, a novel approach designed to narrow the generalization gap in TSTL scenarios by refining the interpolation of RoPE features for OOD positions, significantly improving the model performance without additional online computational costs. Furthermore, we present PosGen, a new synthetic benchmark specifically designed for fine-grained behavior analysis in TSTL scenarios, aiming to isolate the constantly increasing difficulty of token generation on long contexts from the challenges of recognizing new token positions. Our experiments on synthetic tasks show that after applying Resonance RoPE, Transformers recognize OOD position better and more robustly. Our extensive LLM experiments also show superior performance after applying Resonance RoPE to the current state-of-the-art RoPE scaling method, YaRN, on both upstream language modeling tasks and a variety of downstream long-text applications.

Haochen Shi, Zhiyuan Sun, Xingdi Yuan et al. · microsoft-research

Embodied Instruction Following (EIF) is a crucial task in embodied learning, requiring agents to interact with their environment through egocentric observations to fulfill natural language instructions. Recent advancements have seen a surge in employing large language models (LLMs) within a framework-centric approach to enhance performance in embodied learning tasks, including EIF. Despite these efforts, there exists a lack of a unified understanding regarding the impact of various components-ranging from visual perception to action execution-on task performance. To address this gap, we introduce OPEx, a comprehensive framework that delineates the core components essential for solving embodied learning tasks: Observer, Planner, and Executor. Through extensive evaluations, we provide a deep analysis of how each component influences EIF task performance. Furthermore, we innovate within this space by deploying a multi-agent dialogue strategy on a TextWorld counterpart, further enhancing task performance. Our findings reveal that LLM-centric design markedly improves EIF outcomes, identify visual perception and low-level action execution as critical bottlenecks, and demonstrate that augmenting LLMs with a multi-agent framework further elevates performance.

Qianggang Ding, Santiago Miret, Bang Liu

Material discovery is a critical research area with profound implications for various industries. In this work, we introduce MatExpert, a novel framework that leverages Large Language Models (LLMs) and contrastive learning to accelerate the discovery and design of new solid-state materials. Inspired by the workflow of human materials design experts, our approach integrates three key stages: retrieval, transition, and generation. First, in the retrieval stage, MatExpert identifies an existing material that closely matches the desired criteria. Second, in the transition stage, MatExpert outlines the necessary modifications to transform this material formulation to meet specific requirements outlined by the initial user query. Third, in the generation state, MatExpert performs detailed computations and structural generation to create new materials based on the provided information. Our experimental results demonstrate that MatExpert outperforms state-of-the-art methods in material generation tasks, achieving superior performance across various metrics including validity, distribution, and stability. As such, MatExpert represents a meaningful advancement in computational material discovery using langauge-based generative models.

K Roth, Rushil Gupta, Simon Halle et al.

Large language models struggle to synthesize disparate pieces of information into a coherent plan when approaching a complex procedural task. In this work, we introduce a novel formalism and structure for such procedural knowledge. Based on this formalism, we present a novel procedural knowledge dataset called LCStep, which we created from LangChain tutorials. To leverage this procedural knowledge to solve new tasks, we propose analogy-augmented generation (AAG), which draws inspiration from the human ability to assimilate past experiences to solve unfamiliar problems. AAG uses a custom procedure memory store to retrieve and adapt specialized domain knowledge to answer new procedural tasks. We demonstrate that AAG outperforms few-shot and RAG baselines on LCStep, RecipeNLG, and CHAMP datasets under a pairwise LLM-based evaluation, corroborated by human evaluation in the case of RecipeNLG.

Yizhou Chi, Yizhang Lin, Sirui Hong et al.

Automated Machine Learning (AutoML) approaches encompass traditional methods that optimize fixed pipelines for model selection and ensembling, as well as newer LLM-based frameworks that autonomously build pipelines. While LLM-based agents have shown promise in automating machine learning tasks, they often generate low-diversity and suboptimal code, even after multiple iterations. To overcome these limitations, we introduce Tree-Search Enhanced LLM Agents (SELA), an innovative agent-based system that leverages Monte Carlo Tree Search (MCTS) to optimize the AutoML process. By representing pipeline configurations as trees, our framework enables agents to conduct experiments intelligently and iteratively refine their strategies, facilitating a more effective exploration of the machine learning solution space. This novel approach allows SELA to discover optimal pathways based on experimental feedback, improving the overall quality of the solutions. In an extensive evaluation across 20 machine learning datasets, we compare the performance of traditional and agent-based AutoML methods, demonstrating that SELA achieves a win rate of 65% to 80% against each baseline across all datasets. These results underscore the significant potential of agent-based strategies in AutoML, offering a fresh perspective on tackling complex machine learning challenges.

Qianggang Ding, Haochen Shi, Jiadong Guo et al.

The integration of Artificial Intelligence (AI) in the financial domain has opened new avenues for quantitative trading, particularly through the use of Large Language Models (LLMs). However, the challenge of effectively synthesizing insights from diverse data sources and integrating both structured and unstructured data persists. This paper presents TradeExpert, a novel framework that employs a mix of experts (MoE) approach, using four specialized LLMs, each analyzing distinct sources of financial data, including news articles, market data, alpha factors, and fundamental data. The insights of these expert LLMs are further synthesized by a General Expert LLM to make a final prediction or decision. With specific prompts, TradeExpert can be switched between the prediction mode and the ranking mode for stock movement prediction and quantitative stock trading, respectively. In addition to existing benchmarks, we also release a large-scale financial dataset to comprehensively evaluate TradeExpert's effectiveness. Our experimental results demonstrate TradeExpert's superior performance across all trading scenarios.

Xiaoqiang Wang, Suyuchen Wang, Yun Zhu et al.

Chain-of-thought (CoT) reasoning enables large language models (LLMs) to move beyond fast System-1 responses and engage in deliberative System-2 reasoning. However, this comes at the cost of significant inefficiency due to verbose intermediate output. Recent latent-space reasoning methods improve efficiency by operating on hidden states without decoding into language, yet they treat all steps uniformly, failing to distinguish critical deductions from auxiliary steps and resulting in suboptimal use of computational resources. In this paper, we propose System-1.5 Reasoning, an adaptive reasoning framework that dynamically allocates computation across reasoning steps through shortcut paths in latent space. Specifically, System-1.5 Reasoning introduces two types of dynamic shortcuts. The model depth shortcut (DS) adaptively reasons along the vertical depth by early exiting non-critical tokens through lightweight adapter branches, while allowing critical tokens to continue through deeper Transformer layers. The step shortcut (SS) reuses hidden states across the decoding steps to skip trivial steps and reason horizontally in latent space. Training System-1.5 Reasoning involves a two-stage self-distillation process: first distilling natural language CoT into latent-space continuous thought, and then distilling full-path System-2 latent reasoning into adaptive shortcut paths (System-1.5 Reasoning). Experiments on reasoning tasks demonstrate the superior performance of our method. For example, on GSM8K, System-1.5 Reasoning achieves reasoning performance comparable to traditional CoT fine-tuning methods while accelerating inference by over 20x and reducing token generation by 92.31% on average.