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Patterns (New York, N.Y.)|March 6, 2023
Computer-aided multi-objective optimization in small molecule discoveryJenna C Fromer, Connor W ColeyNature Computational Science|June 17, 2024
An algorithmic framework for synthetic cost-aware decision making in molecular designJenna C Fromer, Connor W ColeyJournal of Chemical Information and Modeling|June 2, 2025
Optimal Compound Downselection To Promote Diversity and Parallel ChemistryJenna C Fromer, Alexandra D Volkova, Connor W ColeyChemical Science|August 3, 2022
A focus on simulation and machine learning as complementary tools for chemical space navigationMatteo Aldeghi, Connor W ColeyChemical Science|October 24, 2022
A graph representation of molecular ensembles for polymer property predictionMatteo Aldeghi, Connor W ColeyJournal of Chemical Information and Modeling|July 26, 2022
Permutation Invariant Graph-to-Sequence Model for Template-Free Retrosynthesis and Reaction PredictionZhengkai Tu, Connor W ColeyThe Journal of Chemical Physics|March 2, 2022
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainabilityThijs Stuyver, Connor W ColeyJournal of Chemical Information and Modeling|April 7, 2020
The Synthesizability of Molecules Proposed by Generative ModelsWenhao Gao, Connor W ColeyChemistry (Weinheim an Der Bergstrasse, Germany)|February 14, 2023
Machine Learning-Guided Computational Screening of New Candidate Reactions with High Bioorthogonal Click PotentialThijs Stuyver, Connor W ColeyJournal of Chemical Information and Modeling|March 15, 2024
RDCanon: A Python Package for Canonicalizing the Order of Tokens in SMARTS QueriesBabak A Mahjour, Connor W ColeyPageof 11