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Developing machine learning interatomic potentials (MLIPs) for complex materials systems remains challenging because it requires expertise in atomistic simulations, machine learning, and workflow design, as well as iterative active learning…

Machine Learning · Computer Science 2026-05-15 Wenwen Li , Yuki Orimo , Nontawat Charoenphakdee

Recent advances in large language models (LLMs) have sparked growing interest in building generalist agents that can learn through online interactions. However, applying reinforcement learning (RL) to train LLM agents in multi-turn,…

Artificial Intelligence · Computer Science 2025-10-07 Hanchen Zhang , Xiao Liu , Bowen Lv , Xueqiao Sun , Bohao Jing , Iat Long Iong , Zhenyu Hou , Zehan Qi , Hanyu Lai , Yifan Xu , Rui Lu , Hongning Wang , Jie Tang , Yuxiao Dong

Entropy minimization (EM) trains the model to concentrate even more probability mass on its most confident outputs. We show that this simple objective alone, without any labeled data, can substantially improve large language models' (LLMs)…

Machine Learning · Computer Science 2025-05-22 Shivam Agarwal , Zimin Zhang , Lifan Yuan , Jiawei Han , Hao Peng

Large language models (LLMs) are being widely applied across various fields, but as tasks become more complex, evaluating their responses is increasingly challenging. Compared to human evaluators, the use of LLMs to support performance…

Artificial Intelligence · Computer Science 2025-04-25 Yuran Li , Jama Hussein Mohamud , Chongren Sun , Di Wu , Benoit Boulet

Simulated environments have proven invaluable in Autonomous Cyber Operations (ACO) where Reinforcement Learning (RL) agents can be trained without the computational overhead of emulation. These environments must accurately represent…

Cryptography and Security · Computer Science 2026-02-17 Konur Tholl , Mariam El Mezouar , Adrian Taylor , Ranwa Al Mallah

We present AlphaLab, an autonomous research harness that leverages frontier LLM agentic capabilities to automate the full experimental cycle in quantitative, computation-intensive domains. Given only a dataset and a natural-language…

Like humans, large language models (LLMs) do not always generate the best output on their first try. Motivated by how humans refine their written text, we introduce Self-Refine, an approach for improving initial outputs from LLMs through…

Execution-based feedback like unit testing is widely used in the development of coding agents through test-time scaling (TTS) and reinforcement learning (RL). This paradigm requires scalable and reliable collection of unit test cases to…

Computation and Language · Computer Science 2025-12-29 KaShun Shum , Binyuan Hui , Jiawei Chen , Lei Zhang , X. W. , Jiaxi Yang , Yuzhen Huang , Junyang Lin , Junxian He

As LLM-based agents are deployed in increasingly complex real-world settings, existing benchmarks underrepresent key challenges such as enforcing global constraints, coordinating multi-tool reasoning, and adapting to evolving user behavior…

Large language model (LLM) agents have shown impressive reasoning capabilities in interactive decision-making tasks. These agents interact with environment through intermediate interfaces, such as predefined action spaces and interaction…

Artificial Intelligence · Computer Science 2025-05-28 Kaiming Liu , Xuanyu Lei , Ziyue Wang , Peng Li , Yang Liu

Conducting reinforcement learning (RL) in simulated environments offers a cost-effective and highly scalable way to enhance language-based agents. However, previous work has been limited to semi-automated environment synthesis or tasks…

Computation and Language · Computer Science 2025-12-30 Shihao Cai , Runnan Fang , Jialong Wu , Baixuan Li , Xinyu Wang , Yong Jiang , Liangcai Su , Liwen Zhang , Wenbiao Yin , Zhen Zhang , Fuli Feng , Pengjun Xie , Xiaobin Wang

Training large language models (LLMs) as interactive agents presents unique challenges including long-horizon decision making and interacting with stochastic environment feedback. While reinforcement learning (RL) has enabled progress in…

Recent SOTA approaches for embodied learning via interaction directly employ large language models (LLMs) as agents to determine the next steps in an environment. Due to their world knowledge and reasoning capabilities, LLM agents achieve…

Computation and Language · Computer Science 2024-07-15 Abhay Zala , Jaemin Cho , Han Lin , Jaehong Yoon , Mohit Bansal

Autonomous agents powered by large language models (LLMs) have the potential to enhance human capabilities, assisting with digital tasks from sending emails to performing data analysis. The abilities of existing LLMs at such tasks are often…

Machine Learning · Computer Science 2025-01-22 Hongjin Su , Ruoxi Sun , Jinsung Yoon , Pengcheng Yin , Tao Yu , Sercan Ö. Arık

While Multimodal Large Language Models have achieved human-like performance on many visual and textual reasoning tasks, their proficiency in fine-grained spatial understanding, such as route tracing on maps remains limited. Unlike humans,…

Computer Vision and Pattern Recognition · Computer Science 2025-12-23 Artemis Panagopoulou , Aveek Purohit , Achin Kulshrestha , Soroosh Yazdani , Mohit Goyal

While Language Models (LMs) have made significant progress in automating machine learning engineering (MLE), the acquisition of high-quality MLE training data is significantly constrained. Current MLE benchmarks suffer from low scalability…

Machine Learning · Computer Science 2025-10-09 Rushi Qiang , Yuchen Zhuang , Anikait Singh , Percy Liang , Chao Zhang , Sherry Yang , Bo Dai

Multimodal large language models (MLLMs) have made significant progress in mobile agent development, yet their capabilities are predominantly confined to a reactive paradigm, where they merely execute explicit user commands. The emerging…

Reinforcement learning for language agents increasingly depends on custom harnesses that manage long-running context, multi-turn tool use and multi-agent orchestration. However, porting these harnesses into RL environment interfaces remains…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-05-26 Binfeng Xu , Hao Zhang , Shaokun Zhang , Songyang Han , Mingjie Liu , Jian Hu , Shizhe Diao , Zhenghui Jin , Yunheng Zou , Michael Demoret , Jan Kautz , Yi Dong

Large Language Model (LLM) agents have shown strong results on multi-turn tool-use tasks, yet they operate in isolation during training, failing to leverage experiences accumulated across episodes. Existing experience-augmented methods…

Machine Learning · Computer Science 2026-03-20 Prince Zizhuang Wang , Shuli Jiang

While reinforcement learning (RL) has achieved notable success in various domains, training effective policies for complex tasks remains challenging. Agents often converge to local optima and fail to maximize long-term rewards. Existing…

Artificial Intelligence · Computer Science 2025-05-28 Heng Tan , Hua Yan , Yu Yang
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