Publications by authors named "Connor Coley"

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Random Heteropolymers Enable Nonspecific Protein Binding and Loop-Mediated Stabilization.
Tianyi Jin, Akorfa Dagadu, Connor W Coley, Alfredo Alexander-Katz

ACS Nano· November 2025

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Seeking Precise Protein-like Functions from Random Heteropolymer Ensemble and through Dimensionality Reduction.
Guangqi Wu, Tianyi Jin, Haisen Zhou, Connor W Coley, Alfredo Alexander-Katz

ACS Cent Sci· November 2025

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A generative deep learning approach to de novo antibiotic design.
Aarti Krishnan, Melis N Anahtar, Jacqueline A Valeri, Wengong Jin, Nina M Donghia, Connor W Coley

Cell· October 2025

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Data-driven recommendation of agents, temperature, and equivalence ratios for organic synthesis.
Xiaoqi Sun, Jiannan Liu, Babak Mahjour, Klavs F Jensen, Connor W Coley

Chem Sci· October 2025

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Anomeric Selectivity of Glycosylations through a Machine Learning Lens.
Natasha Videcrantz Faurschou, Victor Friis, Priyanka Raghavan, Christian Marcus Pedersen, Connor W Coley

J Am Chem Soc· October 2025

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Generative AI for navigating synthesizable chemical space.
Wenhao Gao, Shitong Luo, Connor W Coley

Proc Natl Acad Sci U S A· October 2025

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Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network Potentials.
Nicholas Casetti, Dylan Anstine, Olexandr Isayev, Connor W Coley

J Chem Theory Comput· October 2025

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Electron flow matching for generative reaction mechanism prediction.
Joonyoung F Joung, Mun Hong Fong, Nicholas Casetti, Jordan P Liles, Ne S Dassanayake, Connor W Coley

Nature· September 2025

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Optimization of robotic liquid handling as a capacitated vehicle routing problem.
Guangqi Wu, Runzhong Wang, Connor W Coley

Digit Discov· September 2025

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Designing single-polymer-chain nanoparticles to mimic biomolecular hydration frustration.
Tianyi Jin, Connor W Coley, Alfredo Alexander-Katz

Nat Chem· July 2025

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Autonomous Discovery of Functional Random Heteropolymer Blends through Evolutionary Formulation Optimization.
Guangqi Wu, Tianyi Jin, Alfredo Alexander-Katz, Connor W Coley

Matter· July 2025

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ASKCOS: Open-Source, Data-Driven Synthesis Planning.
Zhengkai Tu, Sourabh J Choure, Mun Hong Fong, Jihye Roh, Itai Levin, Connor W Coley

Acc Chem Res· June 2025

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Optimal Compound Downselection To Promote Diversity and Parallel Chemistry.
Jenna C Fromer, Alexandra D Volkova, Connor W Coley

J Chem Inf Model· June 2025

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Neural Spectral Prediction for Structure Elucidation with Tandem Mass Spectrometry.
Runzhong Wang, Mrunali Manjrekar, Babak Mahjour, Julian Avila-Pacheco, Joules Provenzano, Connor W Coley

bioRxiv· June 2025

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Batched Bayesian Optimization by Maximizing the Probability of Including the Optimum.
Jenna Fromer, Runzhong Wang, Mrunali Manjrekar, Austin Tripp, José Miguel Hernández-Lobato, Connor W Coley

J Chem Inf Model· May 2025

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Empowering natural product science with AI: leveraging multimodal data and knowledge graphs.
David Meijer, Mehdi A Beniddir, Connor W Coley, Yassine M Mejri, Meltem Öztürk

Nat Prod Rep· April 2025

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Hyperspectral reporters for long-distance and wide-area detection of gene expression in living bacteria.
Yonatan Chemla, Itai Levin, Yueyang Fan, Anna A Johnson, Connor W Coley

Nat Biotechnol· April 2025

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Challenging Reaction Prediction Models to Generalize to Novel Chemistry.
John Bradshaw, Anji Zhang, Babak Mahjour, David E Graff, Marwin H S Segler, Connor W Coley

ACS Cent Sci· April 2025

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Revealing the Relationship between Publication Bias and Chemical Reactivity with Contrastive Learning.
Wenhao Gao, Priyanka Raghavan, Ron Shprints, Connor W Coley

J Am Chem Soc· March 2025

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Schedule optimization for chemical library synthesis.
Qianxiang Ai, Fanwang Meng, Runzhong Wang, J Cullen Klein, Alexander G Godfrey, Connor W Coley

Digit Discov· February 2025

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Identification of Antituberculars with Favorable Potency and Pharmacokinetics through Structure-Based and Ligand-Based Modeling.
Vedang Warapande, Fanwang Meng, Alexandra Bozan, David E Graff, Jenna C Fromer, Connor W Coley

bioRxiv· February 2025

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Sequence-Sensitivity in Functional Synthetic Polymer Properties.
Tianyi Jin, Connor W Coley, Alfredo Alexander-Katz

Angew Chem Int Ed Engl· January 2025

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Rapid prediction of conformationally-dependent DFT-level descriptors using graph neural networks for carboxylic acids and alkyl amines.
Brittany C Haas, Melissa A Hardy, Shree Sowndarya S V, Keir Adams, Connor W Coley

Digit Discov· January 2025

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Comment on "Molecular hypergraph neural networks" [J. Chem. Phys. 160, 144307 (2024)].
Nicholas Casetti, Pragnay Nevatia, Junwu Chen, Philippe Schwaller, Connor W Coley

J Chem Phys· November 2024

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Extracting structured data from organic synthesis procedures using a fine-tuned large language model.
Qianxiang Ai, Fanwang Meng, Jiale Shi, Brenden Pelkie, Connor W Coley

Digit Discov· September 2024

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