Connor W. Coley

IIT@MIT — United States

Materials Science · Physical Sciences

55h-index16.3kcitations287works6.22yr avg
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Research Topics

Machine Learning in Materials Science(153), Computational Drug Discovery Methods(150), Innovative Microfluidic and Catalytic Techniques Innovation(42), Chemical Synthesis and Analysis(24), Protein Structure and Dynamics(22)

Publications287 total

A geometric foundation model for enzyme retrieval with evolutionary insights
Nature Catalysis·2026
Energy Landscape and Stability in Random Heteropolymers: Somewhere Between Protein Folding and Plastic Miscibility
Macromolecules·2026
Efficient and Programmable Exploration of Synthesizable Chemical Space
arXiv (Cornell University)·2025Open Access
Random Heteropolymers Enable Nonspecific Protein Binding and Loop-Mediated Stabilization
ACS Nano·2025
Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network Potentials
Journal of Chemical Theory and Computation·2025· 2 cited
Generative AI for navigating synthesizable chemical space
Proceedings of the National Academy of Sciences·2025· 5 citedOpen Access
Anomeric Selectivity of Glycosylations through a Machine Learning Lens
Journal of the American Chemical Society·2025· 2 cited
A Genetic Algorithm for Navigating Synthesizable Molecular Spaces
arXiv (Cornell University)·2025Open Access
Seeking Precise Protein-like Functions from Random Heteropolymer Ensemble and through Dimensionality Reduction
ACS Central Science·2025· 3 citedOpen Access
Chemprop v2: An Efficient, Modular Machine Learning Package for Chemical Property Prediction
2025Open Access
The Future of Artificial Intelligence and the Mathematical and Physical Sciences (AI+MPS)
arXiv (Cornell University)·2025Open Access
Electron flow matching for generative reaction mechanism prediction
Nature·2025· 7 cited
A generative deep learning approach to de novo antibiotic design
Cell·2025· 31 citedOpen Access
Autonomous discovery of functional random heteropolymer blends through evolutionary formulation optimization
Matter·2025· 6 citedOpen Access
Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network Potentials
arXiv (Cornell University)·2025Open Access
Optimization of Robotic Liquid Handling as a Capacitated Vehicle Routing Problem
arXiv (Cornell University)·2025Open Access
Optimal Compound Downselection To Promote Diversity and Parallel Chemistry
Journal of Chemical Information and Modeling·2025
Neural Spectral Prediction for Structure Elucidation with Tandem Mass Spectrometry
2025· 5 citedOpen Access
ASKCOS: Open-Source, Data-Driven Synthesis Planning
Accounts of Chemical Research·2025· 27 cited
Batched Bayesian Optimization by Maximizing the Probability of Including the Optimum
Journal of Chemical Information and Modeling·2025· 5 cited
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Frequent Co-authors

Klavs F. Jensen(27), Regina Barzilay(12), William H. Green(12), Tommi Jaakkola(9), Wengong Jin(6), Luke Rogers(5), Miriam Mathea(4), Wenhao Gao(4), Hanyu Gao(4), Milad Abolhasani(4), Kevin Yang(3), Angel Guzmán-Pérez(3), Brian Kelley(3), Andrew Palmer(3), Volker Settels(3), Tianfan Fu(3), Kexin Huang(3), Jure Leskovec(3), Jimeng Sun(3), Marinka Žitnik(3)