3 papers
cond-mat.mtrl-sci2026
A Distributional Framework for Generative Modeling of Molecular Crystals
Michael Kilgour, Alex Dong, Mark E. Tuckerman +1
Molecular crystals are a highly polymorphic class of materials, with a single molecule commonly crystallizing via multiple packing patterns, making structure and property predictio…
cs.LG2025
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…