Latent unified smooth Hamiltonians for excited state chemistry
physics.chem-ph, cs.LG
Submitted: 2026-09-01
Updated: 2026-09-01
Comments: 24 pages main, 7 pages supplement, 4 figures main, 6 figures supplement, 2 tables supplement
License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Terminology
Sources
- UMA: A Family of Universal Models for Atoms
- Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction
- Transferable Machine Learning Potential X-MACE for Excited States using Integrated DeepSets
- Perceiver: General Perception with Iterative Attention
- Perceiver IO: A General Architecture for Structured Inputs & Outputs
- Attention Is All You Need
- An Image is Worth 16x16 Words: Transformers for Image Recognition at Scale
- Axial Attention in Multidimensional Transformers
- Image Transformer
- Derivatives of partial eigendecomposition of a real symmetric matrix for degenerate cases
- PyTorch: An Imperative Style, High-Performance Deep Learning Library
- Adam: A Method for Stochastic Optimization
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