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 — Fast and Accurate Ring Strain Energy Predictions with Machine Learning and Application in Strain-Promoted Reactions
JACS Au · 2025

All That Glitters Is Not Gold: Importance of Rigorous Evaluation of Proteochemometric Models — All That Glitters Is Not Gold: Importance of Rigorous Evaluation of Proteochemometric Models
Journal of Chemical Information and Modeling · 2025

Machine learning anomaly detection of automated HPLC experiments in the cloud laboratory — Machine learning anomaly detection of automated HPLC experiments in the cloud laboratory
Digital Discovery · 2025

Active Learning-Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling — Active Learning-Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling
Journal of Chemical Information and Modeling · 2023

Delta-2 Machine Learning for Reaction Barrier Heights — Delta-2 Machine Learning for Reaction Barrier Heights
Chemical Science · 2023

Machine Learning Interatomic Potentials and Long-Range Physics — Machine Learning Interatomic Potentials and Long-Range Physics
Journal of Physical Chemistry A · 2023

Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials — Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials
Journal of Chemical Information and Modeling · 2022

Development of Multimodal Machine Learning Potentials: Toward a Physics-Aware Artificial Intelligence — Development of Multimodal Machine Learning Potentials: Toward a Physics-Aware Artificial Intelligence
Accounts of Chemical Research · 2021

TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials — TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials
Journal of Chemical Information and Modeling · 2020