GAUCHE: A Library for Gaussian Processes in Chemistry. - Ryan-Rhys Griffiths; Leo Klarner; Henry B. Moss; Aditya Ravuri; Sang Truong; Bojana Rankovic; Yuanqi Du; Arian R. Jamasb; Julius Schwartz; Austin Tripp; Gregory Kell; Anthony Bourached; et al. (CoRR, 2022)

Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions. - Leo Klarner; Tim G. J. Rudner; Michael Reutlinger; Torsten Schindler; Garrett M. Morris; Charlotte M. Deane; Yee Whye Teh (ICML, 2023)

Metropolis Sampling for Constrained Diffusion Models. - Nic Fishman; Leo Klarner; Emile Mathieu; Michael J. Hutchinson; Valentin De Bortoli (NeurIPS, 2023)

GAUCHE: A Library for Gaussian Processes in Chemistry. - Ryan-Rhys Griffiths; Leo Klarner; Henry B. Moss; Aditya Ravuri; Sang Truong; Yuanqi Du; Samuel Stanton; Gary Tom; Bojana Rankovic; Arian Rokkum Jamasb; Aryan Deshwal; Julius Schwartz; et al. (NeurIPS, 2023)

Diffusion Models for Constrained Domains. - Nic Fishman; Leo Klarner; Valentin De Bortoli; Emile Mathieu; Michael John Hutchinson (Trans. Mach. Learn. Res., 2023)

Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design. - Leo Klarner; Tim G. J. Rudner; Garrett M. Morris; Charlotte M. Deane; Yee Whye Teh (ICML, 2024)