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cs.LG2025
Sampling 3D Molecular Conformers with Diffusion Transformers
J. Thorben Frank, Winfried Ripken, Gregor Lied +3
Diffusion Transformers (DiTs) have demonstrated strong performance in generative modeling, particularly in image synthesis, making them a compelling choice for molecular conformer…
cs.LG2024
Complete and Efficient Covariants for 3D Point Configurations with Application to Learning Molecular Quantum Properties
Hartmut Maennel, Oliver T. Unke, Klaus-Robert Müller
When modeling physical properties of molecules with machine learning, it is desirable to incorporate -covariance. While such models based on low body order features are not…