Connor W. Coley
- Scientific discovery in the age of artificial intelligence
2023/08/02 by Hanchen Wang, Tianfan Fu, Yuanqi Du +32 · 102 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · #Cell Image Analysis Techniques #Genetics, Bioinformatics, and Biomedical Research #Machine Learning in Materials Science
- Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
2021/02/18 by Kexin Huang, Tianfan Fu, Huang, Kexin +17 · 32 citations
Computer Science · Engineering · Materials Science · #Biomolecules (q-bio.BM) #Computational Drug Discovery Methods #Computers and Society (cs.CY) #FOS: Biological sciences #FOS: Computer and information sciences #Innovative Microfluidic and Catalytic Techniques Innovation #Machine Learning (cs.LG) #Machine Learning in Materials Science #Quantitative Methods (q-bio.QM)
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network
2017/09/13 by Wengong Jin, Jin, Wengong, Connor W. Coley +5 · 12 citations
Computer Science · Materials Science · #Advanced Graph Neural Networks #Artificial Intelligence (cs.AI) #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science
- Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
2023/07/17 by Xuan Zhang, Zhang, Xuan, Limei Wang +123 · 1 voice · 18 citations
#cs.LG #physics.comp-ph
- The Synthesizability of Molecules Proposed by Generative Models
2020/02/17 by Wenhao Gao, Connor W. Coley, Gao, Wenhao +1 · 11 citations
Computer Science · Materials Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Protein Structure and Dynamics
- GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles
2021/06/08 by Octavian-Eugen Ganea, Ganea, Octavian-Eugen, Lagnajit Pattanaik +11 · 12 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
- Learning Graph Models for Retrosynthesis Prediction
2020/06/12 by Vignesh Ram Somnath, Somnath, Vignesh Ram, Charlotte Bunne +7 · 9 citations
Computer Science · #Advanced Graph Neural Networks #FOS: Computer and information sciences #Graph Theory and Algorithms #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Topic Modeling
- Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction
2021/10/19 by Zhengkai Tu, Tu, Zhengkai, Connor W. Coley +1 · 7 citations
Chemistry · Computer Science · Materials Science · #Asymmetric Hydrogenation and Catalysis #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Topic Modeling
- Learning To Navigate The Synthetically Accessible Chemical Space Using\n Reinforcement Learning
2020/04/26 by Sai Krishna Gottipati, Boris Sattarov, Gottipati, Sai Krishna +21 · 5 citations
Computer Science · Engineering · Materials Science · #Artificial Intelligence (cs.AI) #BIM and Construction Integration #Computational Drug Discovery Methods #FOS: Computer and information sciences #Innovative Microfluidic and Catalytic Techniques Innovation #Machine Learning (cs.LG) #Machine Learning in Materials Science
- RxnScribe: A Sequence Generation Model for Reaction Diagram Parsing
2023/05/19 by Yujie Qian, Qian, Yujie, Jiang Guo +7 · 4 citations
Computer Science · Materials Science · #Artificial Intelligence (cs.AI) #Computation and Language (cs.CL) #Computational Drug Discovery Methods #Computer Vision and Pattern Recognition (cs.CV) #FOS: Computer and information sciences #Machine Learning in Materials Science #Software Engineering Research
- Generating Molecular Fragmentation Graphs with Autoregressive Neural Networks
2023/04/25 by Samuel Goldman, Goldman, Samuel, Janet Li +3 · 4 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · #Bioinformatics and Genomic Networks #Computational Drug Discovery Methods #FOS: Biological sciences #Metabolomics and Mass Spectrometry Studies #Quantitative Methods (q-bio.QM)
- Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations
2021/10/08 by Keir Adams, Lagnajit Pattanaik, Adams, Keir +3 · 3 citations
Chemistry · Computer Science · Materials Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Molecular spectroscopy and chirality
- De novo PROTAC design using graph-based deep generative models
2022/11/04 by Divya Nori, Nori, Divya, Connor W. Coley +3 · 3 citations
Biochemistry, Genetics and Molecular Biology · Medicine · #Protein Degradation and Inhibitors #Ubiquitin and proteasome pathways #Peptidase Inhibition and Analysis
- DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra
2025/02/13 by Montgomery Bohde, Bohde, Montgomery, Mrunali Manjrekar +7 · 8 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · #Analytical Chemistry and Chromatography #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Quantitative Methods (q-bio.QM) #Spectroscopy Techniques in Biomedical and Chemical Research #Spectroscopy and Chemometric Analyses
- Reinforced Genetic Algorithm for Structure-based Drug Design
2022/11/28 by Tianfan Fu, Wenhao Gao, Fu, Tianfan +5 · 3 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · #Chemical Synthesis and Analysis #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Protein Structure and Dynamics #Quantitative Methods (q-bio.QM)
- Challenging reaction prediction models to generalize to novel chemistry
2025/01/11 by John Bradshaw, Bradshaw, John, Anji Zhang +9 · 4 voices · 2 citations
#cs.LG #physics.chem-ph
- ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
2024/10/22 by Keir Adams, Adams, Keir, Kento Abeywardane +6 · 1 voice · 4 citations
Computer Science · #Computational Drug Discovery Methods #cs.LG #q-bio.BM
- OpenChemIE: An Information Extraction Toolkit For Chemistry Literature
2024/04/01 by Vincent Fan, Yujie Qian, Fan, Vincent +9 · 3 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Decision Sciences · #Biomedical Text Mining and Ontologies #Computation and Language (cs.CL) #Data Quality and Management #FOS: Computer and information sciences #Information Retrieval (cs.IR) #Machine Learning (cs.LG) #Semantic Web and Ontologies
- Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks
2023/09/29 by Yanqiao Zhu, Zhu, Yanqiao, JeeHyun Hwang +23 · 2 citations
Materials Science · Computer Science · Chemistry · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Various Chemistry Research Topics
- Procedural Synthesis of Synthesizable Molecules
2024/08/24 by Michael Sun, Anthony Lo, Sun, Michael +9 · 4 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Computer Science · #Biomolecules (q-bio.BM) #Chemical Physics (physics.chem-ph) #Chemical Synthesis and Analysis #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Synthetic Organic Chemistry Methods
- Message Passing Networks for Molecules with Tetrahedral Chirality
2020/11/24 by Lagnajit Pattanaik, Pattanaik, Lagnajit, Octavian-Eugen Ganea +9 · 2 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Chemical Synthesis and Analysis #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Quantitative Methods (q-bio.QM)
- Electron flow matching for generative reaction mechanism prediction obeying conservation laws
2025/02/18 by Joonyoung F. Joung, Mun Hong Fong, Joung, Joonyoung F. +9 · 3 citations
Energy · Engineering · Materials Science · #Electrocatalysts for Energy Conversion #Molecular Junctions and Nanostructures #Machine Learning in Materials Science
- Differentiable Scaffolding Tree for Molecular Optimization
2021/09/22 by Tianfan Fu, Fu, Tianfan, Wenhao Gao +9 · 1 citation
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
- Pareto Optimization to Accelerate Multi-Objective Virtual Screening
2023/10/16 by Jenna C. Fromer, Fromer, Jenna C., David Graff +3 · 1 citation
Computer Science · Medicine · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Monoclonal and Polyclonal Antibodies Research #Receptor Mechanisms and Signaling
- ASKCOS: an open source software suite for synthesis planning
2025/01/03 by Zhengkai Tu, Sourabh J. Choure, Tu, Zhengkai +33 · 2 citations
Engineering · #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #Manufacturing Process and Optimization
- Revealing the Relationship Between Publication Bias and Chemical Reactivity with Contrastive Learning
2024/02/19 by Wenhao Gao, Gao, Wenhao, Priyanka Raghavan +5 · 1 citation
Materials Science · #Artificial Intelligence (cs.AI) #Biomolecules (q-bio.BM) #Chemical Physics (physics.chem-ph) #FOS: Biological sciences #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science
- RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning
2026/07/16 by Yanqiao Zhu, Jingru Gan, Xiaoqi Sun +8
#cs.AI #cs.CL #cs.LG