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cs.LG2025★ 1 cited
MXtalTools: A Toolkit for Machine Learning on Molecular Crystals
Michael Kilgour, Mark E. Tuckerman, Jutta Rogal
We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools…
cs.LG2025
Multi-Type Point Cloud Autoencoder: A Complete Equivariant Embedding for Molecule Conformation and Pose
Michael Kilgour, Mark Tuckerman, Jutta Rogal
Representations are a foundational component of any modelling protocol, including on molecules and molecular solids. For tasks that depend on knowledge of both molecular conformati…