Keir Adams

According to our database, Keir Adams authored at least 6 papers between 2022 and 2025.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2025

The impact of conformer quality on learned representations of molecular conformer ensembles.

Keir Adams, Connor W. Coley

CoRR, February, 2025

Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems.

Xuan Zhang, Limei Wang, Jacob Helwig, Youzhi Luo, Cong Fu, Yaochen Xie, Meng Liu, Yuchao Lin, Zhao Xu, Keqiang Yan, Keir Adams, Maurice Weiler, Xiner Li, Tianfan Fu, Yucheng Wang, Alex Strasser, Haiyang Yu, Yuqing Xie, Xiang Fu, Shenglong Xu, Yi Liu, Yuanqi Du, Alexandra Saxton, Hongyi Ling, Hannah Lawrence, Hannes Stärk, Shurui Gui, Carl Edwards, Nicholas Gao, Adriana Ladera, Tailin Wu, Elyssa F. Hofgard, Aria Mansouri Tehrani, Rui Wang, Ameya Daigavane, Montgomery Bohde, Jerry Kurtin, Qian Huang, Tuong Phung, Minkai Xu, Chaitanya K. Joshi, Simon V. Mathis, Kamyar Azizzadenesheli, Ada Fang, Alán Aspuru-Guzik, Erik J. Bekkers, Michael M. Bronstein, Marinka Zitnik, Anima Anandkumar, Stefano Ermon, Pietro Liò, Rose Yu, Stephan Günnemann, Jure Leskovec, Heng Ji, Jimeng Sun, Regina Barzilay, Tommi S. Jaakkola, Connor W. Coley, Xiaoning Qian, Xiaofeng Qian, Tess E. Smidt, Shuiwang Ji

Found. Trends Mach. Learn., 2025

ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design.

Keir Adams, Kento Abeywardane, Jenna C. Fromer, Connor W. Coley

Proceedings of the Thirteenth International Conference on Learning Representations, 2025

2024

Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks.

Yanqiao Zhu, Jeehyun Hwang, Keir Adams, Zhen Liu, Bozhao Nan, Brock Stenfors, Yuanqi Du, Jatin Chauhan, Olaf Wiest, Olexandr Isayev, Connor W. Coley, Yizhou Sun, Wei Wang

Proceedings of the Twelfth International Conference on Learning Representations, 2024

2023

Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design.

Keir Adams, Connor W. Coley

Proceedings of the Eleventh International Conference on Learning Representations, 2023

2022

Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations.

Keir Adams, Lagnajit Pattanaik, Connor W. Coley

Proceedings of the Tenth International Conference on Learning Representations, 2022