Latent unified smooth Hamiltonians for excited state chemistry

arXiv:2609.01871 · physics.chem-ph, cs.LG · Submitted 2026-09-01 · Read on arXiv

physics.chem-ph, cs.LG

Submitted: 2026-09-01

Updated: 2026-09-01

Terminology

• Ab Initio — 17× in this paper · explained in 1 episode
• Accuracy — 9× in this paper · explained in 1 episode
• Loss Function — 6× in this paper · explained in 2 episodes
• Degeneracy — 5× in this paper · explained in 3 episodes
• Latent Unified Smooth Hamiltonian — 5× in this paper
• Transformer — 5× in this paper · explained in 2 episodes
• Representation Learning — 3× in this paper · explained in 2 episodes
• Alignment — 2× in this paper · explained in 1 episode
• Regularization — 2× in this paper · explained in 3 episodes
• Trace — 2× in this paper · explained in 2 episodes
• Unified Framework — 2× in this paper · explained in 5 episodes
• Adam — 1× in this paper · explained in 2 episodes
• Benchmark — 1× in this paper · explained in 2 episodes
• Berry Curvature — 1× in this paper · explained in 3 episodes
• Cluster expansion — 1× in this paper · explained in 2 episodes
• Embeddings — 1× in this paper · explained in 2 episodes
• Latent Representation — 1× in this paper · explained in 2 episodes
• Latent Representations — 1× in this paper · explained in 3 episodes
• Neural Network Approximation — 1× in this paper · explained in 2 episodes
• Transfer Learning — 1× in this paper · explained in 10 episodes

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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