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RxnScribe: A Sequence Generation Model for Reaction Diagram Parsing


May 19, 2023
Yujie Qian, Jiang Guo, Zhengkai Tu, Connor W. Coley, Regina Barzilay

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* To be published in the Journal of Chemical Information and Modeling 

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InstructBio: A Large-scale Semi-supervised Learning Paradigm for Biochemical Problems


Apr 08, 2023
Fang Wu, Huiling Qin, Wenhao Gao, Siyuan Li, Connor W. Coley, Stan Z. Li, Xianyuan Zhan, Jinbo Xu

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Prefix-tree Decoding for Predicting Mass Spectra from Molecules


Mar 11, 2023
Samuel Goldman, John Bradshaw, Jiayi Xin, Connor W. Coley

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Reinforced Genetic Algorithm for Structure-based Drug Design


Nov 28, 2022
Tianfan Fu, Wenhao Gao, Connor W. Coley, Jimeng Sun

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De novo PROTAC design using graph-based deep generative models


Nov 04, 2022
Divya Nori, Connor W. Coley, Rocío Mercado

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* Presented at NeurIPS 2022 AI4Science Workshop 

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Computer-Aided Multi-Objective Optimization in Small Molecule Discovery


Oct 13, 2022
Jenna C. Fromer, Connor W. Coley

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Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design


Oct 06, 2022
Keir Adams, Connor W. Coley

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Robust Molecular Image Recognition: A Graph Generation Approach


May 28, 2022
Yujie Qian, Zhengkai Tu, Jiang Guo, Connor W. Coley, Regina Barzilay

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* 16 pages, 8 figures 

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A graph representation of molecular ensembles for polymer property prediction


May 17, 2022
Matteo Aldeghi, Connor W. Coley

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* 17 pages, 5 figures, 1 table (SI with 12 pages, 3 figures, 2 tables) 

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Self-focusing virtual screening with active design space pruning


May 03, 2022
David E. Graff, Matteo Aldeghi, Joseph A. Morrone, Kirk E. Jordan, Edward O. Pyzer-Knapp, Connor W. Coley

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* 47 pages, 26 figures, 3 tables 

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