| Jul 04, 2026 | - Our paper "DrugImproverGPT: GPT-Driven Drug Optimization with Structured Policy Optimization Post-training" is accepted by Machine Learning for Healthcare (MLHC) 2026! Thanks to my collaborators Songhao, Siyu, Zhuoran, Yuxin, Ian, and Rick!
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| Jul 03, 2026 | - I am organizing the 2026 Northeast AI for Drug Discovery and Development Workshop (AI4D3-Northeast 2026) at New York University, Brooklyn, NY, hosted by the Global AI Frontier Lab. Looking forward to seeing you on Monday, August 3.
- Organizers: Kyunghyun Cho (New York University), Yasha Ektefaie (Broad Institute of MIT and Harvard), Michelle M. Li (Carnegie Mellon University), Chong Liu (State University of New York at Albany), Xuefeng Liu (Stanford University), Ji Won Park (Prescient Design - Genentech, Roche), and Natasa Tagasovska (Prescient Design - Genentech, Roche).
- Invited speakers: Tommaso Biancalani (Lila Sciences), Sarath Chandar (École Polytechnique de Montréal), Nathan C. Frey (Anthropic), Martin Renqiang Min (NEC Laboratories), Pedro O. Pinheiro (Prescient Design, Genentech), and Li Shen (University of Pennsylvania).
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| Jul 01, 2026 | - Our preprint "Active-GRPO: Adaptive Imitation and Self-Improving Reasoning for Molecular Optimization" is posted on arXiv.
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| Jun 20, 2026 | - Our paper "Regime-Adaptive Bayesian Optimization via Dirichlet Process Mixtures of Gaussian Processes" is accepted by ICML 2026.
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| May 31, 2026 | - Our preprint "Protein Thoughts: Interpretable Reasoning with Tree of Thoughts and Embedding-Space Flow Matching for Protein-Protein Interaction Discovery" is posted on arXiv.
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| May 15, 2026 | - My Ph.D. thesis "Leveraging Active Reinforcement Learning and Generative Models for Biomolecular Design" is completed at the University of Chicago.
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| Apr 15, 2026 | - Our paper "CACHE Challenge# 3: Targeting the Nsp3 Macrodomain of SARS-CoV-2" is published in Journal of Chemical Information and Modeling.
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| Feb 20, 2026 | - Our paper "Multi-Objective Coverage via Constraint Active Search" is accepted by AAMAS 2026 as an oral presentation.
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| Dec 02, 2025 | - Traveling to San Diego to attend NeurIPS 2025.
- I am organizing the workshop AI Virtual Cells and Instruments: A New Era in Drug Discovery and Development. In light of the FDA’s recent initiative to phase out animal testing requirements, the workshop aims to foster deeper discussion on AI virtual cells and computational instruments for drug discovery. Looking forward to seeing you on Saturday, December 6.
- Organizers: Quanquan Gu (UCLA), Michelle M. Li (Harvard), Chong Liu (UAlbany), Xuefeng Liu, Abhishek Pandey (AbbVie), Ji Won Park (Prescient Design, Genentech), Natasa Tagasovska (Prescient Design, Genentech), and Marinka Zitnik (Harvard).
- Invited speakers: Linda Goodman (FaunaBio), Arvind Ramanathan (Argonne National Laboratory), Mengdi Wang (Princeton), Eric Xing (MBZUAI, GenBio, & CMU), Jinbo Xu (TTIC & Molecule Mind), and Alex Zhavoronkov (Insilico Medicine).
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| Nov 20, 2025 | - Our paper "FragmentGPT: A Unified GPT Model for Fragment Growing, Linking, and Merging in Molecular Design" is selected as an oral presentation at the NeurIPS 2025 Workshop on AI Virtual Cells and Instruments.
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| Nov 10, 2025 | - Our paper "Monte Carlo Tree Diffusion with Multiple Experts for Protein Design" is presented at the NeurIPS 2025 Workshop on AI Virtual Cells and Instruments.
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| Aug 15, 2025 | - Our paper "Bidirectional Hierarchical Protein Multi-Modal Representation Learning" is accepted by MLHC 2025.
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| Aug 10, 2025 | - Our paper "ScaffoldGPT: A Scaffold-based GPT Model for Drug Optimization" is accepted by MLHC 2025.
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| Jul 20, 2025 | - Our paper "A Ground-Up Designed Controllable GPT for Molecule Optimization" is presented at the ICML 2025 Generative AI and Biology Workshop.
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| Jul 15, 2025 | - Our paper "Scaffold-Driven GPT Model for Drug Optimization" is presented at the ICML 2025 Generative AI and Biology Workshop.
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| Jul 10, 2025 | - Our paper "Active Advantage-Aligned Online Reinforcement Learning with Offline Data" is presented at the ICML 2025 Exploration in AI Today Workshop.
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| Apr 04, 2025 | - I am organizing the inaugural Midwest AI for Drug Discovery and Development Workshop at University of Chicago. The workshop aims to unite strengths across dry labs, wet labs, and leading pharmaceutical company in the Midwest to accelerate drug discovery and development. I look forward to seeing you on Friday, April 4.
- Organizers: Paul Carlier (UIC), Aly Azeem Khan (UChicago & Biohub), Michelle M. Li (Harvard), Chong Liu (UAlbany), Xuefeng Liu, Yunchao Liu (Vanderbilt), and Rick Stevens (UChicago).
- Invited speakers: Paul Carlier (UIC), Aly Azeem Khan (UChicago & Biohub), Hening Lin (UChicago), Abhishek Pandey (AbbVie), Rick Stevens (UChicago), Jimeng Sun (UIUC).
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| Feb 15, 2025 | - Our preprint "ControllableGPT: A Ground-Up Designed Controllable GPT for Molecule Optimization" is posted on arXiv.
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| Nov 25, 2024 | - Our preprint "Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry" is posted on arXiv.
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| Nov 15, 2024 | - Our paper "Contextual Active Model Selection" is accepted by NeurIPS 2024.
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| Oct 10, 2024 | - Our preprint "Binding Affinity Prediction: From Conventional to Machine Learning-Based Approaches" is posted on arXiv.
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| May 15, 2024 | - Our paper "Entropy-Reinforced Planning with Large Language Models for Drug Discovery" is accepted by ICML 2024.
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| May 05, 2024 | - Our paper "Learning from Imperfect Human Feedback: A Tale from Corruption-Robust Dueling" is accepted by ICLR 2024 and received the Best Poster Award at Midwest ML Symposium 2024.
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| Apr 20, 2024 | - Our paper "Leveraging Protein Large Language Models and Graph Neural Networks for Binding Affinity Prediction" is presented at the ICML 2024 Machine Learning for Life and Material Science Workshop.
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| Apr 10, 2024 | - Our paper "APO: Advantage-Alignment Policy Optimization for Fine-Tuning Generative Models" is presented at the ICLR 2024 Generative Models for Decision Making Workshop.
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| Dec 05, 2023 | - Our paper "DRUGIMPROVER: Utilizing Reinforcement Learning for Multi-Objective Alignment in Drug Optimization" is selected as an oral presentation at the NeurIPS 2023 Workshop on New Frontiers of AI for Drug Discovery and Development.
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| Jul 20, 2023 | - Our paper "Active Policy Improvement from Multiple Black-Box Oracles" is accepted by ICML 2023.
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| May 10, 2023 | - Our paper "Blending Imitation and Reinforcement Learning for Robust Policy Improvement" is accepted by ICLR 2023 as a spotlight presentation.
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| Feb 10, 2023 | - Our paper "AI-Accelerated Protein-Ligand Docking for SARS-CoV-2 Is 100-Fold Faster with No Significant Change in Detection" is published in Scientific Reports.
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