MoleculeNet: A Benchmark for Molecular Machine Learning. - Zhenqin Wu; Bharath Ramsundar; Evan N. Feinberg; Joseph Gomes; Caleb Geniesse; Aneesh S. Pappu; Karl Leswing; Vijay S. Pande (CoRR, 2017)

Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space. - James M. Stevenson; Leif D. Jacobson; Yutong Zhao; Chuanjie Wu; Jon Maple; Karl Leswing; Edward Harder; Robert Abel (CoRR, 2019)

Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors. - Kyle D. Konze; Pieter H. Bos; Markus K. Dahlgren; Karl Leswing; Ivan Tubert-Brohman; Andrea Bortolato; Braxton Robbason; Robert Abel; Sathesh Bhat (J. Chem. Inf. Model., 2019)

Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization. - Phani Ghanakota; Pieter H. Bos; Kyle D. Konze; Joshua Staker; Gabriel Marques; Kyle Marshall; Karl Leswing; Robert Abel; Sathesh Bhat (J. Chem. Inf. Model., 2020)

FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning. - Cesar de Oliveira; Karl Leswing; Shulu Feng; René Kanters; Robert Abel; Sathesh Bhat (J. Chem. Inf. Model., 2023)

ToxBench: A Binding Affinity Prediction Benchmark with AB-FEP-Calculated Labels for Human Estrogen Receptor Alpha. - Meng Liu 015; Karl Leswing; Simon K. S. Chu; Farhad Ramezanghorbani; Griffin Young; Gabriel Marques; Prerna Das; Anjali Panikar; Esther Jamir; Mohammed Sulaiman Shamsudeen; K. Shawn Watts; Ananya Sen; et al. (CoRR, 2025)