Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge. - Derek P. Metcalf; Andy Jiang; Steven A. Spronk; Daniel L. Cheney; C. David Sherrill (J. Chem. Inf. Model., 2021)

Directional ΔG Neural Network (DrΔG-Net): A Modular Neural Network Approach to Binding Free Energy Prediction. - Derek P. Metcalf; Zachary L. Glick; Andrea Bortolato; Andy Jiang; Daniel L. Cheney; C. David Sherrill (J. Chem. Inf. Model., 2024)

Building Blocks of Neural Network Intermolecular Interaction Potentials. - Derek P. Metcalf (2024)

Toward Routine CSP of Pharmaceuticals: A Fully Automated Protocol Using Neural Network Potentials. - Zachary L. Glick; Derek P. Metcalf; Scott F. Swarthout (CoRR, 2025)