Machine Learning Interatomic Potentials: library for efficient training, model development and simulation of molecular systems
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_ | 1866916901012111360 |
|---|---|
| author | Brunken, Christoph Peltre, Olivier Chomet, Heloise Walewski, Lucien McAuliffe, Manus Heyraud, Valentin Attias, Solal Maarand, Martin Khanfir, Yessine Toledo, Edan Falcioni, Fabio Bluntzer, Marie Acosta-Gutiérrez, Silvia Tilly, Jules |
| author_facet | Brunken, Christoph Peltre, Olivier Chomet, Heloise Walewski, Lucien McAuliffe, Manus Heyraud, Valentin Attias, Solal Maarand, Martin Khanfir, Yessine Toledo, Edan Falcioni, Fabio Bluntzer, Marie Acosta-Gutiérrez, Silvia Tilly, Jules |
| contents | Machine Learning Interatomic Potentials (MLIP) are a novel in silico approach for molecular property prediction, creating an alternative to disrupt the accuracy/speed trade-off of empirical force fields and density functional theory (DFT). In this white paper, we present our MLIP library which was created with two core aims: (1) provide to industry experts without machine learning background a user-friendly and computationally efficient set of tools to experiment with MLIP models, (2) provide machine learning developers a framework to develop novel approaches fully integrated with molecular dynamics tools. The library includes in this release three model architectures (MACE, NequIP, and ViSNet), and two molecular dynamics (MD) wrappers (ASE, and JAX-MD), along with a set of pre-trained organics models. The seamless integration with JAX-MD, in particular, facilitates highly efficient MD simulations, bringing MLIP models significantly closer to industrial application. The library is available on GitHub and on PyPI under the Apache license 2.0. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_22397 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Machine Learning Interatomic Potentials: library for efficient training, model development and simulation of molecular systems Brunken, Christoph Peltre, Olivier Chomet, Heloise Walewski, Lucien McAuliffe, Manus Heyraud, Valentin Attias, Solal Maarand, Martin Khanfir, Yessine Toledo, Edan Falcioni, Fabio Bluntzer, Marie Acosta-Gutiérrez, Silvia Tilly, Jules Chemical Physics Machine Learning Interatomic Potentials (MLIP) are a novel in silico approach for molecular property prediction, creating an alternative to disrupt the accuracy/speed trade-off of empirical force fields and density functional theory (DFT). In this white paper, we present our MLIP library which was created with two core aims: (1) provide to industry experts without machine learning background a user-friendly and computationally efficient set of tools to experiment with MLIP models, (2) provide machine learning developers a framework to develop novel approaches fully integrated with molecular dynamics tools. The library includes in this release three model architectures (MACE, NequIP, and ViSNet), and two molecular dynamics (MD) wrappers (ASE, and JAX-MD), along with a set of pre-trained organics models. The seamless integration with JAX-MD, in particular, facilitates highly efficient MD simulations, bringing MLIP models significantly closer to industrial application. The library is available on GitHub and on PyPI under the Apache license 2.0. |
| title | Machine Learning Interatomic Potentials: library for efficient training, model development and simulation of molecular systems |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2505.22397 |