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124 Results
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Poster
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Thu 15:00 |
Sample-efficient Multi-objective Molecular Optimization with GFlowNets Yiheng Zhu · Jialu Wu · Chaowen Hu · Jiahuan Yan · kim hsieh · Tingjun Hou · Jian Wu |
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Poster
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Wed 8:45 |
Stochastic Optimal Control for Collective Variable Free Sampling of Molecular Transition Paths Lars Holdijk · Yuanqi Du · Ferry Hooft · Priyank Jaini · Berend Ensing · Max Welling |
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Poster
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Tue 8:45 |
Fragment-based Pretraining and Finetuning on Molecular Graphs Kha-Dinh Luong · Ambuj K Singh |
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Poster
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Thu 8:45 |
Learning to Group Auxiliary Datasets for Molecule Tinglin Huang · Ziniu Hu · Rex Ying |
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Poster
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Wed 8:45 |
CoDrug: Conformal Drug Property Prediction with Density Estimation under Covariate Shift Siddhartha Laghuvarapu · Zhen Lin · Jimeng Sun |
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Poster
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Thu 8:45 |
DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening Bowen Gao · Bo Qiang · Haichuan Tan · Yinjun Jia · Minsi Ren · Minsi Lu · Jingjing Liu · Wei-Ying Ma · Yanyan Lan |
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Poster
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Tue 15:15 |
AI for Interpretable Chemistry: Predicting Radical Mechanistic Pathways via Contrastive Learning Mohammadamin Tavakoli · Pierre Baldi · Ann Marie Carlton · Yin Ting Chiu · Alexander Shmakov · David Van Vranken |
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Poster
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Wed 15:00 |
Injecting Multimodal Information into Rigid Protein Docking via Bi-level Optimization Ruijia Wang · YiWu Sun · Yujie Luo · Shaochuan Li · Cheng Yang · Xingyi Cheng · Hui Li · Chuan Shi · Le Song |
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Poster
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Tue 15:15 |
LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion Jiaqi Guan · Xingang Peng · PeiQi Jiang · Yunan Luo · Jian Peng · Jianzhu Ma |
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Poster
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Tue 8:45 |
May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations Rui Feng · Qi Zhu · Huan Tran · Binghong Chen · Aubrey Toland · Rampi Ramprasad · Chao Zhang |
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Poster
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Towards Combinatorial Generalization for Catalysts: A Kohn-Sham Charge-Density Approach Phillip Pope · David Jacobs |
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Poster
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Tue 8:45 |
Smooth, exact rotational symmetrization for deep learning on point clouds Sergey Pozdnyakov · Michele Ceriotti |