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Research in AI4Science has shown promise in many science applications, including polymer design. However, current LLMs are ineffective in this problem space because: (i) most models lack polymer-specific knowledge, and (ii) existing aligned…

Computation and Language · Computer Science 2026-05-28 Dikshya Mohanty , Mohammad Saqib Hasan , Syed Mostofa Monsur , Size Zheng , Benjamin Hsiao , Niranjan Balasubramanian

Large language models (LLMs) have shown promising potential in scientific research, enabling tasks ranging from knowledge retrieval to property prediction. Existing science benchmarks mainly focus on perceptual or knowledge-based tasks,…

Interest in applying Artificial Intelligence (AI) techniques to compiler optimizations is increasing rapidly, but compiler research has a high entry barrier. Unlike in other domains, compiler and AI researchers do not have access to the…

Innovations across science and industry are evaluated using randomized trials (a.k.a. A/B tests). While simple and robust, such static designs are inefficient or infeasible for testing many hypotheses. Adaptive designs can greatly improve…

Machine Learning · Computer Science 2024-08-09 Jimmy Wang , Ethan Che , Daniel R. Jiang , Hongseok Namkoong

Explaining observed phenomena through symbolic, interpretable formulas is a fundamental goal of science. Recently, large language models (LLMs) have emerged as promising tools for symbolic equation discovery, owing to their broad domain…

Artificial Intelligence · Computer Science 2026-02-26 Jianke Yang , Ohm Venkatachalam , Mohammad Kianezhad , Sharvaree Vadgama , Rose Yu

Search agents have emerged as a pivotal paradigm for solving open-ended, knowledge-intensive reasoning tasks. However, training these agents via Reinforcement Learning (RL) faces a critical dilemma: interacting with live commercial Web APIs…

Computation and Language · Computer Science 2026-01-22 Xichen Zhang , Ziyi He , Yinghao Zhu , Sitong Wu , Shaozuo Yu , Meng Chu , Wenhu Zhang , Haoru Tan , Jiaya Jia

Despite their substantial successes, AI agents continue to face fundamental challenges in terms of trustworthiness. Consider deep research agents, tasked with searching for information relevant to a given topic-while AI agents can perform…

Machine Learning · Computer Science 2026-04-21 Remy Kim , Minseung Lee , Shuo Li , Osbert Bastani

Large Language Models (LLMs) have extended their impact beyond Natural Language Processing, substantially fostering the development of interdisciplinary research. Recently, various LLM-based agents have been developed to assist scientific…

Autonomous scientific research is significantly advanced thanks to the development of AI agents. One key step in this process is finding the right scientific literature, whether to explore existing knowledge for a research problem, or to…

Building generalist agents that can handle diverse tasks and evolve themselves across different environments is a long-term goal in the AI community. Large language models (LLMs) are considered a promising foundation to build such agents…

Large language models (LLMs) are increasingly used in scientific research and discovery, supporting tasks ranging from literature retrieval and synthesis to hypothesis generation, autonomous experimentation, and research evaluation.…

Digital Libraries · Computer Science 2026-05-13 Haoxuan Zhang , Ruochi Li , Yang Zhang , Ting Xiao , Jiangping Chen , Junhua Ding , Haihua Chen

Memory is a central capability for LLM agents operating across long-horizon tasks. Existing memory benchmarks predominantly evaluate retention of personalized information in multi-turn chat scenarios, overlooking the dynamic memory…

Computation and Language · Computer Science 2026-05-21 Wujiang Xu , Yu Wang , Kai Mei , Kaiqu Liang , Zhenting Wang , Mingyu Jin , Han Zhang , Shi-Xiong Zhang , Wenyue Hua , Sambit Sahu , Dimitris N. Metaxas

Large language models have advanced from single-turn question answering to deep research systems that iteratively decompose research questions, invoke retrieval tools, and synthesize information across multiple rounds. Evaluating such…

Artificial Intelligence · Computer Science 2026-02-18 Hao Shen , Hang Yang , Zhouhong Gu , Weili Han

As general-purpose tools, Large Language Models (LLMs) must often reason about everyday physical environments. In a question-and-answer capacity, understanding the interactions of physical objects may be necessary to give appropriate…

Artificial Intelligence · Computer Science 2025-01-06 Matteo G. Mecattaf , Ben Slater , Marko Tešić , Jonathan Prunty , Konstantinos Voudouris , Lucy G. Cheke

Accelerating scientific discovery requires the identification of which experiments would yield the best outcomes before committing resources to costly physical validation. While existing benchmarks evaluate LLMs on scientific knowledge and…

Despite advances in scientific AI, a coherent framework for Scientific General Intelligence (SGI)-the ability to autonomously conceive, investigate, and reason across scientific domains-remains lacking. We present an operational SGI…

We introduce MedAgentGym, a scalable and interactive training environment designed to enhance coding-based biomedical reasoning capabilities in large language model (LLM) agents. MedAgentGym comprises 72,413 task instances across 129…

Can the rapid advances in code generation, function calling, and data analysis using large language models (LLMs) help automate the search and verification of hypotheses purely from a set of provided datasets? To evaluate this question, we…

We present ContainerGym, a benchmark for reinforcement learning inspired by a real-world industrial resource allocation task. The proposed benchmark encodes a range of challenges commonly encountered in real-world sequential decision making…

Machine Learning · Computer Science 2023-07-07 Abhijeet Pendyala , Justin Dettmer , Tobias Glasmachers , Asma Atamna

Data science agents promise to accelerate discovery and insight-generation by turning data into executable analyses and findings. Yet existing data science benchmarks fall short due to fragmented evaluation interfaces that make…

Artificial Intelligence · Computer Science 2026-01-26 Fan Nie , Junlin Wang , Harper Hua , Federico Bianchi , Yongchan Kwon , Zhenting Qi , Owen Queen , Shang Zhu , James Zou