A Large-Scale Dataset and Benchmark: Do Protein-Ligand Models Learn Binding Sites or Just Binding Likelihood?
大规模数据集与基准:蛋白质-配体模型学习的是结合位点还是仅仅结合可能性?
Zhaohan Meng, Zhen Bai, Ke Yuan, Iadh Ounis, Zaiqiao Meng, Hao Xu, Joseph Loscalzo
机构
*
School of Computing Science(计算科学学院)
;
School of Cancer Sciences(癌症科学学院)
;
School of Life Science and Technology(生命科学与技术学院)
;
Institute of Science Tokyo(东京科学研究院)
;
Cancer Research UK Scotland Institute(英国癌症研究会苏格兰研究所)
;
Language Technology Lab(语言技术实验室)
;
Department of Medicine, Brigham and Women’s Hospital, Harvard Medical School(哈佛医学院内科部,布里格斯妇女医院)
;
The Broad Institute of MIT and Harvard(MIT和哈佛大学Broad研究所)
Harnessing AtomisticSkills for Agentic Atomistic Research
利用原子技能实现代理原子研究
Bowen Deng, Bohan Li, Matthew Cox, Hoje Chun, Juno Nam, Artur Lyssenko, Sathya Edamadaka, Jurgis Ruza, Xiaochen Du, Nofit Segal, Jesus Diaz Sanchez, Mingrou Xie, Ty Perez, Yu Yao, Miguel Steiner, Sauradeep Majumdar, Charles B. Musgrave, Anirban Chandra, Abhirup Patra, Detlef Hohl, Connor W. Coley, Ju Li, Rafael Gómez-Bombarelli
机构
*
Department of Materials Science
;
Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA
;
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA
;
Department of Chemistry, Kookmin University, Seoul 02707, Republic of Korea
;
Harvard University, Department of Chemistry
;
Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA
;
Department of Nuclear Science
;
Shell Information Technology International Inc., Texas 77082, United States
;
Shell International Exploration \& Production Inc., Texas 77079, United States
Multi-Persona Debate System for Automated Scientific Hypothesis Generation
用于自动科学假设生成的多角色辩论系统
Jaeha Oh, Byungchan Kim, Ju Li, Yang Jeong Park, Jin-Sung Park
机构
*
Department of Materials Science & Engineering, Ajou University(材料科学与工程系,阿乔大学)
;
Department of Energy Systems Research, Ajou University(能源系统研究系,阿乔大学)
;
Department of Nuclear Science and Engineering, Massachusetts Institute of Technology(核科学与工程系,麻省理工学院)
;
Department of Materials Science and Engineering, Massachusetts Institute of Technology(材料科学与工程系,麻省理工学院)
;
Department of Materials Science and Engineering, Ulsan National Institute of Science and Technology(材料科学与工程系,乌山国家科学与技术研究院)
;
Graduate School of Artificial Intelligence, Ulsan National Institute of Science and Technology(人工智能研究生院,乌山国家科学与技术研究院)
Safe Reinforcement Learning with Preference-based Constraint Inference
基于偏好的约束推断的安全强化学习
Chenglin Li, Grant Ruan, Hua Geng
机构
*
Department of Automation, Tsinghua University, Beijing, China
;
Laboratory for Information \& Decision Systems, Massachusetts Institute of Technology, Cambridge, MA, USA
Data-driven Spatial Classification using Multi-Arm Bandits for Monitoring with Energy-Constrained Mobile Robots
基于多臂老虎机的数据驱动空间分类用于能量受限移动机器人监测
Xiaoshan Lin, Siddharth Nayak, Stefano Di Cairano, Abraham P. Vinod
机构
*
Aerospace Engineering and Mechanics department, University of Minnesota(明尼苏达大学航空航天工程与力学系)
;
Aeronautics and Astronautics department, Massachusetts Institute of Technology(麻省理工学院航空与航天系)
;
Mitsubishi Electric Research Laboratories (MERL)(三菱电机研究实验室)
Towards Brain MRI Foundation Models for the Clinic: Findings from the FOMO25 Challenge
面向临床的大脑MRI基础模型:来自FOMO25挑战赛的发现
Asbjørn Munk, Stefano Cerri, Vardan Nersesjan, Christian Hedeager Krag, Jakob Ambsdorf, Pablo Rocamora García, Julia Machnio, Peirong Liu, Suhyun Ahn, Nasrin Akbari, Yasmina Al Khalil, Kimberly Amador, Sina Amirrajab, Tal Arbel, Meritxell Bach Cuadra, Ujjwal Baid, Bhakti Baheti, Jaume Banus, Kamil Barbierik, Christoph Brune, Yansong Bu, Baptiste Callard, Yuhan Chen, Cornelius Crijnen, Corentin Dancette, Peter Drotar, Prasad Dutande, Nils D. Forkert, Saurabh Garg, Jakub Gazda, Matej Gazda, Benoît Gérin, Partha Ghosh, Weikang Gong, Pedro M. Gordaliza, Sam Hashemi, Tobias Heimann, Fucang Jia, Jiexin Jiang, Emily Kaczmarek, Chris Kang, Seung Kwan Kang, Mohammad Khazaei, Julien Khlaut, Petros Koutsouvelis, Jae Sung Lee, Yuchong Li, Mengye Lyu, Mingchen Ma, Anant Madabhushi, Klaus H. Maier-Hein, Pierre Manceron, Andrés Martínez Mora, Moona Mazher, Felix Meister, Nataliia Molchanova, Steven A. Niederer, Leonard Nürnberg, Jinah Park, Abdul Qayyum, Jonas Richiardi, Antoine Saporta, Branislav Setlak, Ning Shen, Justin Szeto, Constantin Ulrich, Puru Vaish, Vibujithan Vigneshwaran, Leroy Volmer, Zihao Wang, Siqi Wei, Anthony Winder, Jelmer M. Wolterink, Maxence Wynen, Chang Yang, Si Young Yie, Mostafa Mehdipour Ghazi, Akshay Pai, Espen Jimenez Solem, Sebastian Nørgaard Llambias, Mikael Boesen, Michael Eriksen Benros, Juan Eugenio Iglesias, Mads Nielsen
机构
*
organization= Department of Computer Science, University of Copenhagen , city= Copenhagen , country= Denmark
;
organization= Pioneer Centre for AI , city= Copenhagen , country= Denmark
;
organization= Copenhagen Research Centre for Biological
;
Precision Psychiatry, Mental Health Centre Copenhagen, Copenhagen University Hospital , region= Capital Region of Denmark , city= Copenhagen , country= Denmark
;
organization= Athinoula A. Martinos Center for Biomedical Imaging, Massachusetts General Hospital
;
Harvard Medical School , city= Boston , state= Massachusetts , country= USA
;
Artificial Intelligence Laboratory, Massachusetts Institute of Technology , city= Boston , state= Massachusetts , country= USA
;
organization= Johns Hopkins University , city= Baltimore , state= Maryland , country= USA
;
organization= Radiological AI Testcenter (RAIT) , region= Capital Region of Denmark , city= Copenhagen , country= Denmark
;
organization= Copenhagen University Hospital, Rigshospitalet , region= Capital Region of Denmark , city= Copenhagen , country= Denmark
;
organization= Copenhagen University Hospital, Bispebjerg \& Frederiksberg Hospital , region= Capital Region of Denmark , city= Copenhagen , country= Denmark
;
organization= Department of Clinical Medicine, Faculty of Health
;
Medical Sciences, University of Copenhagen , city= Copenhagen , country= Denmark
;
organization= Division of Medical Image Computing, German Cancer Research Center (DKFZ) , city= Heidelberg , country= Germany
;
organization= University of British Columbia , city= Vancouver , state= British Columbia , country= Canada
;
organization= Hawkes Institute, Department of Computer Science, University College London , city= London , country= United Kingdom
;
Lung Institute, Faculty of Medicine, Imperial College London , city= London , country= United Kingdom
;
organization= Department of Applied Mathematics, Technical Medical Centre, University of Twente , city= Enschede , country= Netherlands
;
organization= IISLAB, Technical University of Košice , city= Košice , country= Slovakia
;
organization= 2nd Department of Internal Medicine, Pavol Jozef Safarik University
;
L Pasteur University Hospital , city= Košice , country= Slovakia
;
organization= Fudan University , city= Shanghai , country= China
;
organization= Shenzhen Technology University , city= Shenzhen , country= China
;
organization= Department of Radiology, Lausanne University Hospital
;
University of Lausanne , city= Lausanne , country= Switzerland
;
organization= Louvain Neuroinflammation Imaging Lab (NIL), Université Catholique de Louvain , city= Brussels , country= Belgium
;
organization= University of Applied Sciences
;
organization= CIBM Center for Biomedical Imaging , city= Lausanne , country= Switzerland
;
organization= Department of Radiation Oncology (Maastro), GROW Research Institute for Oncology
;
Reproduction, Maastricht University Medical Centre+ , city= Maastricht , country= The Netherlands
;
organization= Department of Biomedical Engineering, Medical Image Analysis, Eindhoven University of Technology , city= Eindhoven , country= The Netherlands
;
organization= Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences , city= Shenzhen , country= China
;
organization= McGill University
;
Mila - Quebec AI Institute , city= Montreal , country= Canada
;
organization= Hotchkiss Brain Institute
;
Department of Radiology, University of Calgary , city= Calgary , state= Alberta , country= Canada
;
organization= Department of Radiology, University of Calgary , city= Calgary , state= Alberta , country= Canada
;
organization= Alberta Children's Hospital Research Institute, Department of Clinical Neuroscience, University of Calgary , city= Calgary , state= Alberta , country= Canada
;
organization= The Wallace H. Coulter Department of Biomedical Engineering, Georgia Tech
;
Emory University , city= Atlanta , state= Georgia , country= USA
;
organization= SGGS College of Engineering
;
organization= Seoul National University , city= Seoul , country= South Korea
;
organization= The D-Lab, Department of Precision Medicine, GROW Research Institute for Oncology
;
Reproduction, Maastricht University , city= Maastricht , country= The Netherlands
;
organization= Artificial Intelligence in Medicine (AIM) Program, Mass General Brigham, Harvard Medical School , city= Boston , state= Massachusetts , country= USA
;
Nuclear Medicine, CARIM \& GROW, Maastricht University , city= Maastricht , country= The Netherlands
;
organization= Department of Radiation Oncology, Dana-Farber Cancer Institute, Brigham
;
Women’s Hospital, Harvard Medical School , city= Boston , state= Massachusetts , country= USA
;
Learning Group, Heidelberg University Hospital , city= Heidelberg , country= Germany
Improving Sampling for Masked Diffusion Models via Information Gain
通过信息增益改进掩码扩散模型的采样
Kaisen Yang, Jayden Teoh, Kaicheng Yang, Yitong Zhang, Alex Lamb
机构
*
Department of Computer Science and Technology, Tsinghua University(清华大学计算机科学与技术系)
;
Massachusetts Institute of Technology(麻省理工学院)
;
Shanghai Jiao Tong University(上海交通大学)
;
Beihang University(北航)
;
College of AI, Tsinghua University(清华大学人工智能学院)
Near-Optimal Private Linear Regression via Iterative Hessian Mixing
通过迭代Hessian混合实现近最优私有线性回归
Omri Lev, Moshe Shenfeld, Vishwak Srinivasan, Katrina Ligett, Ashia C. Wilson
机构
*
Department of EECS, Massachusetts Institute of Technology, US(麻省理工学院电子工程与计算机科学系)
;
School of Computer Science and Engineering, The Hebrew University of Jerusalem, IL(耶路撒冷希伯来大学计算机科学与工程学院)
Ax-Prover: A Deep Reasoning Agentic Framework for Theorem Proving in Mathematics and Quantum Physics
Ax-Prover:用于数学和量子物理定理证明的深度推理智能体框架
Benjamin Breen, Marco Del Tredici, Jacob McCarran, Javier Aspuru Mijares, Weichen Winston Yin, Kfir Sulimany, Jacob M. Taylor, Frank H. L. Koppens, Dirk Englund
机构
*
Axiomatic_AI(公理人工智能)
;
Massachusetts Institute of Technology (MIT)(麻省理工学院)
;
Institut de Ciències Fotòniques (ICFO)(光子科学研究所)
;
Institució Catalana de Recerca i Estudis Avançats (ICREA)(加泰罗尼亚高级研究与高等学院)
Decomposition-Based Modular Conformal Prediction for Two-Stage Modeling
基于分解的模块化共形预测用于两阶段建模
William Zhang, Saurabh Amin, Georgia Perakis
机构
*
Operations Research Center, Massachusetts Institute of Technology, Cambridge, MA, USA(麻省理工学院运筹学研究中心)
;
Laboratory for Information and Decision Systems, Massachusetts Institute of Technology, Cambridge, MA, US(麻省理工学院信息与决策系统实验室)
;
Sloan School of Management, Massachusetts Institute of Technology, Cambridge, MA, USA(麻省理工学院斯隆管理学院)
Tensor Cache: Eviction-conditioned Associative Memory for Transformers
Tensor Cache: 基于驱逐条件的Transformer联想记忆
Kabir Swain, Sijie Han, Daniel Karl I. Weidele, Mauro Martino, Antonio Torralba
机构
*
Massachusetts Institute of Technology, Cambridge, MA, USA(麻省理工学院)
;
IBM Research, Cambridge, MA, USA(IBM研究院)
;
University of Toronto, Toronto, Canada(多伦多大学)
机构
*
Department of Computer Science, National University of Singapore(新加坡国立大学计算机科学系)
;
Singapore-MIT Alliance for Research and Technology Centre(新加坡-麻省理工联合研究中心)
;
CSAIL, Massachusetts Institute of Technology(麻省理工学院计算机科学与人工智能实验室)
;
Worcester Polytechnic Institute(沃斯堡理工学院)
CommentsThis paper introduces SafeBarrier, a framework that enforces safety in large language models by steering their latent representations with control barrier functions during inference, reducing adversarial and unsafe outputs