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Connor W. Coley

OpenChemIE: An Information Extraction Toolkit For Chemistry Literature

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Apr 01, 2024
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Beyond Major Product Prediction: Reproducing Reaction Mechanisms with Machine Learning Models Trained on a Large-Scale Mechanistic Dataset

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Mar 07, 2024
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Substrate Scope Contrastive Learning: Repurposing Human Bias to Learn Atomic Representations

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Feb 19, 2024
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Predictive Chemistry Augmented with Text Retrieval

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Dec 08, 2023
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Pareto Optimization to Accelerate Multi-Objective Virtual Screening

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Oct 16, 2023
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Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks

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Sep 29, 2023
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Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems

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Jul 17, 2023
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RxnScribe: A Sequence Generation Model for Reaction Diagram Parsing

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May 19, 2023
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Prefix-tree Decoding for Predicting Mass Spectra from Molecules

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Mar 11, 2023
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Reinforced Genetic Algorithm for Structure-based Drug Design

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Nov 28, 2022
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