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36 Results
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Poster
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Tue 2:30 |
Generative Enzyme Design Guided by Functionally Important Sites and Small-Molecule Substrates Zhenqiao Song · Yunlong Zhao · Wenxian Shi · Wengong Jin · Yang Yang · Lei Li |
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Workshop
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Deep learning virtual screening with active signature learning improves the identification of small-molecule modulators of complex phenotypes Daniel Burkhardt · Inna Lipchina · Samuel Miller · Benjamin Demeo · Doris Fu · peter holderreith · David Kim · Ishan Gupta · Charlotte Nesbitt · Thomas Pfefer · Raziel Rojas-Rodriguez · Zamanighomi · Mauricio Cortes · Alex Shalek · Fabian Theis |
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Poster
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Tue 2:30 |
Preference Optimization for Molecule Synthesis with Conditional Residual Energy-based Models Songtao Liu · Hanjun Dai · Yue Zhao · Peng Liu |
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Poster
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Wed 2:30 |
Projecting Molecules into Synthesizable Chemical Spaces Shitong Luo · Wenhao Gao · Zuofan Wu · Jian Peng · Connor Coley · Jianzhu Ma |
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Poster
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Wed 4:30 |
Representing Molecules as Random Walks Over Interpretable Grammars Michael Sun · Minghao Guo · Weize Yuan · Veronika Thost · Crystal Owens · Aristotle Grosz · Sharvaa Selvan · Katelyn Zhou · Hassan Mohiuddin · Benjamin Pedretti · Zachary Smith · Jie Chen · Wojciech Matusik |
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Poster
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Wed 4:30 |
A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules? Agustinus Kristiadi · Felix Strieth-Kalthoff · Marta Skreta · Pascal Poupart · Alan Aspuru-Guzik · Geoff Pleiss |
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Workshop
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Fri 1:40 |
Machine Learning for Simulation, Understanding, and Design of Molecules and Materials |
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Workshop
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Fri 0:05 |
Development and application of protein-ligand co-folding models for small molecule drug discovery |
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Workshop
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Fri 5:20 |
Towards Broad AI for Molecules and Drug Discovery |
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Workshop
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Equivariant Neural Diffusion for Molecule Generation François Cornet · Grigory Bartosh · Mikkel Schmidt · Christian Andersson Naesseth |
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Workshop
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Efficient Evolutionary Search over Chemical Space with Large Language Models Haorui Wang · Marta Skreta · Yuanqi Du · Wenhao Gao · Lingkai Kong · Cher-Tian Ser · Felix Strieth-Kalthoff · Chenru Duan · Yuchen Zhuang · Yue Yu · Yanqiao Zhu · Alan Aspuru-Guzik · Kirill Neklyudov · Chao Zhang |
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Poster
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Wed 2:30 |
Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation Zhilin Huang · Ling Yang · Xiangxin Zhou · Chujun Qin · Yijie Yu · Xiawu Zheng · Zikun Zhou · Wentao Zhang · Yu Wang · Wenming Yang |