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Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

Artificial Intelligence · Computer Science 2024-12-16 Nathaniel H. Park , Tiffany J. Callahan , James L. Hedrick , Tim Erdmann , Sara Capponi

Benchmarks are often used as a standard to understand LLM capabilities in different domains. However, aggregate benchmark scores provide limited insight into compositional skill gaps of LLMs and how to improve them. To make these weaknesses…

Computation and Language · Computer Science 2026-04-22 Sungeun An , Swanand Ravindra Kadhe , Shailja Thakur , Chad DeLuca , Hima Patel

Over the last decade, research on automated parameter tuning, often referred to as automatic algorithm configuration (AAC), has made significant progress. Although the usefulness of such tools has been widely recognized in real world…

Machine Learning · Computer Science 2019-11-20 Shengcai Liu , Ke Tang , Yunwen Lei , Xin Yao

Foundation models are premised on the idea that sequence prediction can uncover deeper domain understanding, much like how Kepler's predictions of planetary motion later led to the discovery of Newtonian mechanics. However, evaluating…

Machine Learning · Computer Science 2025-12-30 Keyon Vafa , Peter G. Chang , Ashesh Rambachan , Sendhil Mullainathan

Latent world models allow agents to reason about complex environments with high-dimensional observations. However, adapting to new environments and effectively leveraging previous knowledge remain significant challenges. We present…

Machine Learning · Computer Science 2022-06-23 Anson Lei , Bernhard Schölkopf , Ingmar Posner

In the rapidly evolving field of artificial intelligence, the ability to harness and integrate knowledge across various domains stands as a paramount challenge and opportunity. This study introduces a novel approach to cross-domain…

Generalized category discovery (GCD) is a recently proposed open-world task. Given a set of images consisting of labeled and unlabeled instances, the goal of GCD is to automatically cluster the unlabeled samples using information…

Computer Vision and Pattern Recognition · Computer Science 2023-10-31 Xiangli Yang , Xinglin Pan , Irwin King , Zenglin Xu

Recent advances in Large Language Models (LLMs) have significantly enhanced their capabilities, highlighting the need for comprehensive evaluation frameworks that extend beyond task-specific benchmarks. However, existing benchmarks often…

Computation and Language · Computer Science 2025-09-30 Haosi Mo , Xinyu Ma , Xuebo Liu , Derek F. Wong , Yu Li , Jie Liu , Min Zhang

Comprehensive evaluation of the recommendation capabilities of existing foundation models across diverse datasets and domains is essential for advancing the development of recommendation foundation models. In this study, we introduce…

Information Retrieval · Computer Science 2025-09-01 Qijiong Liu , Jieming Zhu , Yingxin Lai , Xiaoyu Dong , Lu Fan , Zhipeng Bian , Zhenhua Dong , Xiao-Ming Wu

Accurate estimation of uncertainty in deep learning is critical for deploying models in high-stakes domains such as medical diagnosis and autonomous decision-making, where overconfident predictions can lead to harmful outcomes. In practice,…

Machine Learning · Computer Science 2026-03-12 Xinran Xu , Xiuyi Fan

Inferring causal relationships as directed acyclic graphs (DAGs) is an important but challenging problem. Differentiable Causal Discovery (DCD) is a promising approach to this problem, framing the search as a continuous optimization. But…

Machine Learning · Computer Science 2024-06-28 Achille Nazaret , Justin Hong , Elham Azizi , David Blei

In recent years, AI models that mine intrinsic patterns from molecular structures and protein sequences have shown promise in accelerating drug discovery. However, these methods partly lag behind real-world pharmaceutical approaches of…

Machine Learning · Computer Science 2023-10-17 Yizhen Luo , Xing Yi Liu , Kai Yang , Kui Huang , Massimo Hong , Jiahuan Zhang , Yushuai Wu , Zaiqing Nie

Trajectory Prediction (TP) is an important research topic in computer vision and robotics fields. Recently, many stochastic TP models have been proposed to deal with this problem and have achieved better performance than the traditional…

Machine Learning · Computer Science 2022-01-11 Chunnan Wang , Chen Liang , Xiang Chen , Hongzhi Wang

The vision of a broadly capable and goal-directed agent, such as an Internet-browsing agent in the digital world and a household humanoid in the physical world, has rapidly advanced, thanks to the generalization capability of foundation…

Machine Learning · Computer Science 2024-12-18 Yifei Zhou , Qianlan Yang , Kaixiang Lin , Min Bai , Xiong Zhou , Yu-Xiong Wang , Sergey Levine , Erran Li

Rapid advances in large language models and agentic AI are driving the emergence of the Internet of Agents (IoA), a paradigm where billions of autonomous software and embodied agents interact, coordinate, and collaborate to accomplish…

Networking and Internet Architecture · Computer Science 2026-03-13 Shaolong Guo , Yuntao Wang , Zhou Su , Yanghe Pan , Qinnan Hu , Tom H. Luan

Given the remarkable performance of Large Language Models (LLMs), an important question arises: Can LLMs conduct human-like scientific research and discover new knowledge, and act as an AI scientist? Scientific discovery is an iterative…

Machine Learning · Computer Science 2025-02-24 Tingting Chen , Srinivas Anumasa , Beibei Lin , Vedant Shah , Anirudh Goyal , Dianbo Liu

Uncovering the underlying causal mechanisms of complex real-world systems remains a significant challenge, as these systems often entail high data collection costs and involve unknown interventions. We introduce MetaCaDI, the first…

Machine Learning · Statistics 2025-10-28 Hans Jarett Ong , Yoichi Chikahara , Tomoharu Iwata

As artificial intelligence (AI) models are scaled up, new capabilities can emerge unintentionally and unpredictably, some of which might be dangerous. In response, dangerous capabilities evaluations have emerged as a new risk assessment…

Computers and Society · Computer Science 2023-10-03 Jide Alaga , Jonas Schuett

Deep learning models, though having achieved great success in many different fields over the past years, are usually data hungry, fail to perform well on unseen samples, and lack of interpretability. Various prior knowledge often exists in…

Machine Learning · Computer Science 2022-12-02 Zijun Cui , Tian Gao , Kartik Talamadupula , Qiang Ji

Reconstructing accurate causal models of dynamic systems from time-series of sensor data is a key problem in many real-world scenarios. In this paper, we present an overview based on our experience about practical challenges that the causal…

Robotics · Computer Science 2023-01-11 Luca Castri , Sariah Mghames , Nicola Bellotto