Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations. - Keir Adams; Lagnajit Pattanaik; Connor W. Coley (ICLR, 2022)

Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design. - Keir Adams; Connor W. Coley (ICLR, 2023)

Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks. - Yanqiao Zhu 001; Jeehyun Hwang; Keir Adams; Zhen Liu; Bozhao Nan; Brock Stenfors; Yuanqi Du; Jatin Chauhan; Olaf Wiest; Olexandr Isayev; Connor W. Coley; Yizhou Sun; et al. (ICLR, 2024)

ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design. - Keir Adams; Kento Abeywardane; Jenna C. Fromer; Connor W. Coley (ICLR, 2025)

Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems. - Xuan Zhang; Limei Wang; Jacob Helwig; Youzhi Luo; Cong Fu 003; Yaochen Xie; Meng Liu 015; Yuchao Lin; Zhao Xu 005; Keqiang Yan; Keir Adams; Maurice Weiler; et al. (Found. Trends Mach. Learn., 2025)

The impact of conformer quality on learned representations of molecular conformer ensembles. - Keir Adams; Connor W. Coley (CoRR, 2025)