Workshop
Towards Agentic AI for Science: Hypothesis Generation, Comprehension, Quantification, and Validation
Danai Koutra · Lifu Huang · Adithya Kulkarni · Temiloluwa Prioleau · Beatrice Soh · Qingyun Wu · Yujun Yan · Yaoqing Yang · Dawei Zhou · James Y Zou · Lifu Huang
AI models for science have the potential to harness large datasets, accelerate scientific discoveries, and transform numerous fields. Through this workshop, our mission is to foster interdisciplinary collaboration to develop fully autonomous AI systems, addressing challenges like benchmark datasets, human-AI collaboration, robust tools and methods for validating AI outputs, and trustworthiness. By tackling these issues, we can unlock AI's transformative potential in research. In this workshop, themed Agentic AI for Science, we will explore these critical topics and welcome diverse perspectives. We will focus on integrating agentic AI systems to enhance scientific discovery while upholding rigorous standards. For AI to contribute effectively, it must generate novel hypotheses, comprehend their applications, quantify testing resources, and validate feasibility through well-designed experiments. This workshop serves as a vital forum for collaboration and knowledge-sharing aimed at redefining the landscape of scientific discovery.
Schedule
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Sat 5:30 p.m. - 5:40 p.m.
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Opening Remarks
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Intro
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SlidesLive Video |
Lifu Huang 🔗 |
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Sat 5:40 p.m. - 6:25 p.m.
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Keynote #1: Empowering Biomedical Discovery with "AI Scientists"
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Keynote Talk
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SlidesLive Video |
Marinka Zitnik 🔗 |
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Sat 6:25 p.m. - 7:10 p.m.
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Keynote #2: Toward Agentic AI Systems for Interpretable Scientific Equation Discovery
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Keynote Talk
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SlidesLive Video |
Chandan Reddy 🔗 |
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Sat 7:10 p.m. - 7:55 p.m.
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Keynote #3: Exploitation vs. Exploration in Sequential Decision Making
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Keynote Talk
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SlidesLive Video |
Jingrui He 🔗 |
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Sat 7:55 p.m. - 8:05 p.m.
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Coffee Break
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🔗 |
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Sat 8:05 p.m. - 8:50 p.m.
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Keynote #4: Preference-Guided Multi-Objective Optimization for Scientific Discovery
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Keynote Talk
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SlidesLive Video |
Sanmi Koyejo 🔗 |
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Sat 8:50 p.m. - 9:35 p.m.
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Keynote #5: Physics-Aware AI: Bridging Science Through Multi-Agent Reasoning Systems
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Keynote Talk
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SlidesLive Video |
Markus J. Buehler 🔗 |
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Sat 9:35 p.m. - 10:30 p.m.
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Lunch Break
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🔗 |
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Sat 10:30 p.m. - 10:45 p.m.
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Neural Nonmyopic Bayesian Optimization in Dynamic Cost Settings
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Oral
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link
SlidesLive Video |
Sang Truong · Duc Nguyen · Willie Neiswanger · Ryan-Rhys Griffiths · Stefano Ermon · Nick Haber · Sanmi Koyejo 🔗 |
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Sat 10:45 p.m. - 11:00 p.m.
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Large Language Models Are Innate Crystal Structure Generators ( Oral ) > link | Jingru Gan · Peichen Zhong · Yuanqi Du · Yanqiao Zhu · Chenru Duan · Haorui Wang · Daniel Schwalbe-Koda · Carla Gomes · Kristin Persson · Wei Wang 🔗 |
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Sat 11:00 p.m. - 11:15 p.m.
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LLM-Augmented Chemical Synthesis and Design Decision Programs
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Oral
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link
SlidesLive Video |
Haorui Wang · Jeff Guo · Lingkai Kong · Rampi Ramprasad · Philippe Schwaller · Yuanqi Du · Chao Zhang 🔗 |
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Sat 11:15 p.m. - 11:30 p.m.
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MOOSE-Chem: Large Language Models for Rediscovering Unseen Chemistry Scientific Hypotheses
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Oral
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link
SlidesLive Video |
Zonglin Yang · Wanhao Liu · Ben Gao · Tong Xie · Yuqiang Li · Wanli Ouyang · Soujanya Poria · Erik Cambria · Dongzhan Zhou 🔗 |
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Sat 11:30 p.m. - 11:45 p.m.
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Large Language Models powered Neural Solvers for Generalized Vehicle Routing Problems
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Oral
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link
SlidesLive Video |
Dao Tran · Quan Nguyen-Tri · Huynh Thi Thanh Binh · Thanh Tung Hoang 🔗 |
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Sat 11:45 p.m. - 12:00 a.m.
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Agent S: An Open Agentic Framework that Uses Computers Like a Human
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Oral
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link
SlidesLive Video |
Saaket Agashe · Jiuzhou Han · Shuyu Gan · Jiachen Yang · Ang Li · Xin Wang 🔗 |
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Sun 12:00 a.m. - 12:15 a.m.
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CMAT: A Multi-Agent Collaboration Tuning Framework for Enhancing Small Language Models
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Oral
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link
SlidesLive Video |
11 presenters梁学辰 · Yangfan He · Meiling Tao · Yinghui XIA · Yijin Wang · Jianhui Wang · Kun Li · Jiayi Su · TIANYU SHI · Jun Wang · Yang Jingsong |
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Sun 12:15 a.m. - 12:25 a.m.
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Coffee Break
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🔗 |
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Sun 12:25 a.m. - 1:15 a.m.
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Panel Discussion
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Interactive Panel
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SlidesLive Video |
Sanmi Koyejo · Marinka Zitnik · Yujun Yan · Beatrice Soh · Yarin Gal 🔗 |
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Sun 1:15 a.m. - 1:30 a.m.
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AstroAgents: A Multi-Agent AI for Hypothesis Generation from Mass Spectrometry Data
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Oral
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link
SlidesLive Video |
Daniel Saeedi · Denise Buckner · Jose Aponte · Amirali Aghazadeh 🔗 |
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Sun 1:30 a.m. - 1:45 a.m.
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ML-Bench: Evaluating Large Language Models and Agents for Machine Learning Tasks on Repository-Level Code
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Oral
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link
SlidesLive Video |
22 presentersXiangru Tang · Yuliang Liu · Zefan Cai · Daniel Shao · Junjie Lu · Yichi Zhang · Zexuan Deng · Helan Hu · Kaikai An · Ruijun Huang · Shuzheng Si · Chen Sheng · Haozhe Zhao · Liang Chen · Tianyu Liu · Yujia Qin · Wangchunshu Zhou · Yilun Zhao · Zhiwei Jiang · Baobao Chang · Arman Cohan · Mark Gerstein |
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Sun 1:45 a.m. - 2:45 a.m.
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Orchestrating Tool Ecosystem of Drug Discovery with Intention-Aware LLM Agents ( Poster ) > link |
15 presentersMingyu Derek Ma · Karina Zadorozhny · Jesse Swanson · Nathan Frey · Keunwoo Choi · Maksim Eremeev · Sabrina Mielke · Wenmo Sun · Melody Liu · Jonathan Wickes · Vladimir Gligorijevic · Richard Bonneau · Henri Dwyer · Kyunghyun Cho · Stephen Ra |
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Sun 1:45 a.m. - 2:45 a.m.
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A Simplified a priori Theory of Meaning; Nature Based AI 'First Principles' ( Poster ) > link | Marcus Abundis 🔗 |
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Sun 1:45 a.m. - 2:45 a.m.
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ENHANCING DIVERSITY AND NOVELTY IN TEXT GENERATION VIA MULTI-VIEW EMBEDDINGS
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Poster
)
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link
SlidesLive Video |
Arash Lagzian · Srinivas Anumasa · Dianbo Liu 🔗 |
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Sun 1:45 a.m. - 2:45 a.m.
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Evaluation of a Robust Control System in Real-World Cable-Driven Parallel Robots
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Poster
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link
SlidesLive Video |
Damir Nurtdinov · Aliaksei Korshuk · Alexei Kornaev · Alexander Maloletov 🔗 |
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Sun 1:45 a.m. - 2:45 a.m.
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Emerging Multi-AI Agent Framework for Autonomous Agentic AI Solution Optimization ( Poster ) > link | Kamer Yuksel · Hassan Sawaf 🔗 |
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Sun 1:45 a.m. - 2:45 a.m.
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HEP-JEPA: A foundation model for collider physics ( Poster ) > link | Jai Bardhan · Radhikesh Agrawal · Abhiram Tilak · Cyrin Neeraj · Subhadip Mitra 🔗 |
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Sun 1:45 a.m. - 2:45 a.m.
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AgenticHypothesis: A Survey on Hypothesis Generation Using LLM Systems ( Poster ) > link | Adib Bazgir · Rama Madugula · Yuwen Zhang 🔗 |
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Sun 1:45 a.m. - 2:45 a.m.
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Agentic AI for Scientific Discovery: A Survey of Progress, Challenges, and Future Directions ( Poster ) > link | Mourad Gridach · Jay Nanavati · Christina Mack · Khaldoun Abidine · Lenon Mendes 🔗 |
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Sun 1:45 a.m. - 2:45 a.m.
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Automated Machine Learning Research via Agentic Exploration with Human Oversight
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Poster
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link
SlidesLive Video |
Shervin Ardeshir · Navid Azizan 🔗 |
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Sun 1:45 a.m. - 2:45 a.m.
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LLM AGENTS FOR LITERATURE TO CODE CONVERSION:CASE STUDY OF HEAT EXCHANGER DESIGN
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Poster
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link
SlidesLive Video |
Sandeep Mishra · Vishal Jadhav · Shirish Karande · Venkataramana Runkana 🔗 |
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Sun 1:45 a.m. - 2:45 a.m.
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MDCROW: AUTOMATING MOLECULAR DYNAMICS WORKFLOWS WITH LARGE LANGUAGE MODELS ( Poster ) > link | Sam Cox · Quintina Campbell · Jorge Medina · Brittany Watterson · Andrew White 🔗 |
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Sun 1:45 a.m. - 2:45 a.m.
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Evolving RL: Discovering New Activation Functions using LLMs ( Poster ) > link | Kalyan V Nadimpalli · Shashank Reddy Chirra · Pradeep Varakantham · Stefan Bauer 🔗 |
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Sun 1:45 a.m. - 2:45 a.m.
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ProteinHypothesis: A Physics-Aware Chain of Multi-Agent RAG LLM for Hypothesis Generation in Protein Science ( Poster ) > link | Adib Bazgir · Rama Madugula · Yuwen Zhang 🔗 |
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Sun 1:45 a.m. - 2:45 a.m.
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Dynamic Knowledge Integration in Multi-Agent Systems for Content Inference
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Poster
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link
SlidesLive Video |
Atsushi Yamamoto · Takumi Iida · Taito Naruki · Akihiko Katagiri · Yudai Koike · Ryuta Shimogauchi · Kota Shimomura · Eri Onami · Koki Inoue · Osamu Ito 🔗 |
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Sun 1:45 a.m. - 2:45 a.m.
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APPA : Agentic Preformulation Pathway Assistant ( Poster ) > link | Julius Lange · Leonid Komissarov · Nicole Wyttenbach · Andrea Anelli 🔗 |
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Sun 2:45 a.m. - 3:00 a.m.
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Closing Remarks with Awards
(
Closing Remarks
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Yaoqing Yang · Yujun Yan · Beatrice Soh 🔗 |