Gallery

A collection of journal cover art featuring visualizations from our research. These covers represent collaborations with scientific illustrators and highlight key findings from our publications.

Fast and Accurate Ring Strain Energy Predictions with Machine Learning and Application in Strain-Promoted Reactions
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Fast and Accurate Ring Strain Energy Predictions with Machine Learning and Application in Strain-Promoted Reactions

JACS Au · 2025

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All That Glitters Is Not Gold: Importance of Rigorous Evaluation of Proteochemometric Models
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All That Glitters Is Not Gold: Importance of Rigorous Evaluation of Proteochemometric Models

Journal of Chemical Information and Modeling · 2025

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Machine learning anomaly detection of automated HPLC experiments in the cloud laboratory
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Machine learning anomaly detection of automated HPLC experiments in the cloud laboratory

Digital Discovery · 2025

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Active Learning-Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling
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Active Learning-Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling

Journal of Chemical Information and Modeling · 2023

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Delta-2 Machine Learning for Reaction Barrier Heights
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Delta-2 Machine Learning for Reaction Barrier Heights

Chemical Science · 2023

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Machine Learning Interatomic Potentials and Long-Range Physics
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Machine Learning Interatomic Potentials and Long-Range Physics

Journal of Physical Chemistry A · 2023

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Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials
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Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials

Journal of Chemical Information and Modeling · 2022

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Development of Multimodal Machine Learning Potentials: Toward a Physics-Aware Artificial Intelligence
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Development of Multimodal Machine Learning Potentials: Toward a Physics-Aware Artificial Intelligence

Accounts of Chemical Research · 2021

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TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials
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TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials

Journal of Chemical Information and Modeling · 2020

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