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Connor W. Coley

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Beyond Major Product Prediction: Reproducing Reaction Mechanisms with Machine Learning Models Trained on a Large-Scale Mechanistic Dataset

Mar 07, 2024
Joonyoung F. Joung, Mun Hong Fong, Jihye Roh, Zhengkai Tu, John Bradshaw, Connor W. Coley

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Substrate Scope Contrastive Learning: Repurposing Human Bias to Learn Atomic Representations

Feb 19, 2024
Wenhao Gao, Priyanka Raghavan, Ron Shprints, Connor W. Coley

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Predictive Chemistry Augmented with Text Retrieval

Dec 08, 2023
Yujie Qian, Zhening Li, Zhengkai Tu, Connor W. Coley, Regina Barzilay

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Pareto Optimization to Accelerate Multi-Objective Virtual Screening

Oct 16, 2023
Jenna C. Fromer, David E. Graff, Connor W. Coley

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Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks

Sep 29, 2023
Yanqiao Zhu, Jeehyun Hwang, Keir Adams, Zhen Liu, Bozhao Nan, Brock Stenfors, Yuanqi Du, Jatin Chauhan, Olaf Wiest, Olexandr Isayev, Connor W. Coley, Yizhou Sun, Wei Wang

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Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems

Jul 17, 2023
Xuan Zhang, Limei Wang, Jacob Helwig, Youzhi Luo, Cong Fu, Yaochen Xie, Meng Liu, Yuchao Lin, Zhao Xu, Keqiang Yan, Keir Adams, Maurice Weiler, Xiner Li, Tianfan Fu, Yucheng Wang, Haiyang Yu, YuQing Xie, Xiang Fu, Alex Strasser, Shenglong Xu, Yi Liu, Yuanqi Du, Alexandra Saxton, Hongyi Ling, Hannah Lawrence, Hannes Stärk, Shurui Gui, Carl Edwards, Nicholas Gao, Adriana Ladera, Tailin Wu, Elyssa F. Hofgard, Aria Mansouri Tehrani, Rui Wang, Ameya Daigavane, Montgomery Bohde, Jerry Kurtin, Qian Huang, Tuong Phung, Minkai Xu, Chaitanya K. Joshi, Simon V. Mathis, Kamyar Azizzadenesheli, Ada Fang, Alán Aspuru-Guzik, Erik Bekkers, Michael Bronstein, Marinka Zitnik, Anima Anandkumar, Stefano Ermon, Pietro Liò, Rose Yu, Stephan Günnemann, Jure Leskovec, Heng Ji, Jimeng Sun, Regina Barzilay, Tommi Jaakkola, Connor W. Coley, Xiaoning Qian, Xiaofeng Qian, Tess Smidt, Shuiwang Ji

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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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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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