Neural Scaling Laws Surpass Chemical Accuracy for the Many-Electron Schrödinger Equation
Fuente:
arXiv
Salvato in:
| Autori principali: | , , , , , , , , , , |
|---|---|
| Natura: | Preprint |
| Pubblicazione: |
2025
|
| Soggetti: | |
| Accesso online: | |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|
| _version_ | 1866912520883666944 |
|---|---|
| author | Jiang, Du Wen, Xuelan Chen, Yixiao Li, Ruichen Fu, Weizhong Pham, Hung Q. Chen, Ji He, Di Goddard III, William A. Wang, Liwei Ren, Weiluo |
| author_facet | Jiang, Du Wen, Xuelan Chen, Yixiao Li, Ruichen Fu, Weizhong Pham, Hung Q. Chen, Ji He, Di Goddard III, William A. Wang, Liwei Ren, Weiluo |
| contents | We demonstrate, for the first time, that neural scaling laws can deliver near-exact solutions to the many-electron Schrödinger equation across a broad range of realistic molecules. This progress is enabled by the Lookahead Variational Algorithm (LAVA), an effective optimization scheme that systematically translates increased model size and computational resources into greatly improved energy accuracy for neural network wavefunctions. Across all tested cases, including benzene, the absolute energy error exhibits a systematic power-law decay with respect to model capacity and computation resources. The resulting energies not only surpass the 1 kcal/mol "chemical-accuracy" threshold but also achieve 1 kJ/mol subchemical accuracy. Beyond energies, the scaled-up neural network also yields better wavefunctions with improved physical symmetries, alongside accurate electron densities, dipole moments, and other important properties. Our approach offers a promising way forward to addressing many long-standing challenges in quantum chemistry. For instance, we improve energetic properties for systems such as the potential energy curve of nitrogen dimer as dissociation is approached and the cyclobutadiene automerization reaction barrier, producing definitive benchmarks, particularly in regimes where experimental data are sparse or highly uncertain. We also shed light on the decades-old puzzle of the cyclic ozone stability with highly accurate calculations for the cyclic-to-open ozone barrier. These results provide near-exact reference calculations with unprecedented accuracy, universal reliability and practical applicability, establishing a foundation for AI-driven quantum chemistry. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_02570 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Neural Scaling Laws Surpass Chemical Accuracy for the Many-Electron Schrödinger Equation Jiang, Du Wen, Xuelan Chen, Yixiao Li, Ruichen Fu, Weizhong Pham, Hung Q. Chen, Ji He, Di Goddard III, William A. Wang, Liwei Ren, Weiluo Chemical Physics Computational Physics We demonstrate, for the first time, that neural scaling laws can deliver near-exact solutions to the many-electron Schrödinger equation across a broad range of realistic molecules. This progress is enabled by the Lookahead Variational Algorithm (LAVA), an effective optimization scheme that systematically translates increased model size and computational resources into greatly improved energy accuracy for neural network wavefunctions. Across all tested cases, including benzene, the absolute energy error exhibits a systematic power-law decay with respect to model capacity and computation resources. The resulting energies not only surpass the 1 kcal/mol "chemical-accuracy" threshold but also achieve 1 kJ/mol subchemical accuracy. Beyond energies, the scaled-up neural network also yields better wavefunctions with improved physical symmetries, alongside accurate electron densities, dipole moments, and other important properties. Our approach offers a promising way forward to addressing many long-standing challenges in quantum chemistry. For instance, we improve energetic properties for systems such as the potential energy curve of nitrogen dimer as dissociation is approached and the cyclobutadiene automerization reaction barrier, producing definitive benchmarks, particularly in regimes where experimental data are sparse or highly uncertain. We also shed light on the decades-old puzzle of the cyclic ozone stability with highly accurate calculations for the cyclic-to-open ozone barrier. These results provide near-exact reference calculations with unprecedented accuracy, universal reliability and practical applicability, establishing a foundation for AI-driven quantum chemistry. |
| title | Neural Scaling Laws Surpass Chemical Accuracy for the Many-Electron Schrödinger Equation |
| topic | Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2508.02570 |