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68 Results
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Demonstrating ChemGymRL: An Interactive Framework for Reinforcement Learning for Digital Chemistry Chris Beeler · Sriram Ganapathi · Colin Bellinger · Mark Crowley · Isaac Tamblyn |
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Searching for High-Value Molecules Using Reinforcement Learning and Transformers Raj Ghugare · Santiago Miret · Adriana Hugessen · Mariano Phielipp · Glen Berseth |
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Extracting human interpretable structure-property relationships in chemistry using XAI and large language models Geemi Wellawatte · Philippe Schwaller |
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The neural scaling laws for phenotypic drug discovery Drew Linsley · John Griffin · Jason Brown · Adam Roose · Steven Finkbeiner · Peter Linsley · Jeremy Linsley |
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Augmenting large language models with chemistry tools Andres M Bran · Sam Cox · Oliver Schilter · Carlo Baldassari · Andrew White · Philippe Schwaller |
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DiffDock-Site: A Novel Paradigm for Enhanced Protein-Ligand Predictions through Binding Site Identification Huanlei Guo · Song LIU · Mingdi HU · Yilun Lou · Bingyi Jing |
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DiffDock-Site: A Novel Paradigm for Enhanced Protein-Ligand Predictions through Binding Site Identification Huanlei Guo · Song LIU · Mingdi HU · Yilun Lou · Bingyi Jing |
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What a Scientific Language Model Knows and Doesn't Know about Chemistry Lawrence Zhao · Carl Edwards · Heng Ji |
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Cross-Modal Learning for Chemistry Property Prediction: Large Language Models Meet Graph Machine Learning Sagar Srinivas Sakhinana · Venkataramana Runkana |
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DiffDock-Pocket: Diffusion for Pocket-Level Docking with Sidechain Flexibility Michael Plainer · Marcella Toth · Simon Dobers · Hannes Stärk · Gabriele Corso · Céline Marquet · Regina Barzilay |
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RetroBridge: Modeling Retrosynthesis with Markov Bridges Ilia Igashov · Arne Schneuing · Marwin Segler · Michael Bronstein · Bruno Correia |
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LLM Drug Discovery Challenge: A Contest as a Feasibility Study on the Utilization of Large Language Models in Medicinal Chemistry Kusuri Murakumo · Naruki Yoshikawa · Kentaro Rikimaru · Shogo Nakamura · Kairi Furui · Takamasa Suzuki · Hiroyuki Yamasaki · Yuki Nishigaya · Yuzo Takagi · Masahito Ohue |