Beyond Scaling: Chemical Intuition as Emergent Ability of Universal Machine Learning Interatomic Potentials
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , , , , |
|---|---|
| Format: | Preprint |
| Publié: |
2025
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866913885186949120 |
|---|---|
| author | Hattori, Shinnosuke Shimamura, Kohei Nakano, Aiichiro Kalia, Rajiv K. Vashishta, Priya Nomura, Ken-ichi |
| author_facet | Hattori, Shinnosuke Shimamura, Kohei Nakano, Aiichiro Kalia, Rajiv K. Vashishta, Priya Nomura, Ken-ichi |
| contents | Machine Learning Interatomic Potentials (MLIPs) have successfully demonstrated scaling behavior, i.e. the power-law improvement in training performance, however the emergence of novel capabilities at scale remains unexplored. We have developed Edge-wise Emergent Decomposition (E3D) framework to investigate how an MLIP develops the ability to derive physically meaningful local representations of chemical bonds without explicit supervision. Employing an E(3)-equivariant network (Allegro) trained on molecular data (SPICE~2), we found that the trained MLIP spontaneously learned representations of bond dissociation energy (BDE) by decomposing the global potential energy landscape. The learned BDE values quantitatively agree with literature and its scalability are found to be robust across diverse training datasets, suggesting the presence of underlying representation that captures chemical reactions faithfully beyond given training information. Our E3D analysis utilizing Shannon's entropy reveals a close interplay between the decomposability of potential energy learning, scalability of learning, and emergent chemical reactivity, thus providing novel insights of scaling limitations and pathways toward more physically interpretable and predictive simulations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_07579 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Beyond Scaling: Chemical Intuition as Emergent Ability of Universal Machine Learning Interatomic Potentials Hattori, Shinnosuke Shimamura, Kohei Nakano, Aiichiro Kalia, Rajiv K. Vashishta, Priya Nomura, Ken-ichi Materials Science Machine Learning Interatomic Potentials (MLIPs) have successfully demonstrated scaling behavior, i.e. the power-law improvement in training performance, however the emergence of novel capabilities at scale remains unexplored. We have developed Edge-wise Emergent Decomposition (E3D) framework to investigate how an MLIP develops the ability to derive physically meaningful local representations of chemical bonds without explicit supervision. Employing an E(3)-equivariant network (Allegro) trained on molecular data (SPICE~2), we found that the trained MLIP spontaneously learned representations of bond dissociation energy (BDE) by decomposing the global potential energy landscape. The learned BDE values quantitatively agree with literature and its scalability are found to be robust across diverse training datasets, suggesting the presence of underlying representation that captures chemical reactions faithfully beyond given training information. Our E3D analysis utilizing Shannon's entropy reveals a close interplay between the decomposability of potential energy learning, scalability of learning, and emergent chemical reactivity, thus providing novel insights of scaling limitations and pathways toward more physically interpretable and predictive simulations. |
| title | Beyond Scaling: Chemical Intuition as Emergent Ability of Universal Machine Learning Interatomic Potentials |
| topic | Materials Science |
| url | https://arxiv.org/abs/2506.07579 |