arXiv Machine Learning

AeroMELD: A Linear Embedding of Aerosol Populations for Diagnostics and Latent Dynamics

arXiv:2607. 11073v1 Announce Type: new Abstract: Accurately representing atmospheric aerosol populations is essential for simulating aerosol-cloud interactions, radiative forcing, and ice nucleation, yet existing reduced schemes impose structural assumptions that limit their ability to capture composition diversity and mixing state.

arXiv Machine Learning
Jun 16

Unlocking Latent Dimensions: Exploring Representations of Large-Scale X-ray Scattering Data using Variational Autoencoders

arXiv:2606. 14999v1 Announce Type: new Abstract: Scientific user facilities generate X-ray scattering data faster than traditional workflows can process them.

By Monika Choudhary, Xiaoya Chong, Runbo Jiang, Wiebke Koepp, Petrus H. Zwart, Damon English, Gregory M. Su, Eric Schaible, Chenhui Zhu, Mostafa Nassr, Noah P. Wamble, Kelvin Kam-Yun Li, Jonathan M. Chan, Jose Carlos Diaz, Cameron McKay, Lynn Katz, Benny Freeman, Guillaume Freychet, Yevgen Matviychuk, Eliot Gann, Daniel B. Allan, Benedikt Sochor, Frank Schluenzen, Stephan V. Roth, Ethan Crumlin, Dylan McReynolds, Tanny Chavez, Alexander Hexemer
arXiv Machine Learning
Jul 27

LatentFlow: Visual Analytics for Latent Space Analysis in Molecular Graph Neural Networks

arXiv:2607. 21941v1 Announce Type: new Abstract: Chemists and materials scientists increasingly use machine learning models, such as graph neural networks (GNNs), to predict properties of molecules and the outcomes of their reactions.

By Shiyi Liu, Jiaqing Chen, Nicholas Hadler, Rostyslav Hnatyshyn, Michael W. Mahoney, Talita Perciano, John F. Hartwig, Gunther H. Weber, Ross Maciejewski
arXiv Machine Learning
Jun 16

Learning Topological Representations for Molecular Dynamics

arXiv:2606. 14737v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulations generate trajectories in a high-dimensional configuration space whose analysis critically depends on molecular descriptors, typically handcrafted observables or learned kinetic embeddings.

By Dominik Geng, Florian Graf, Martin Uray, Roland Kwitt