Michał Koziarski

Crystal-GFN: sampling materials with desirable properties and constraints

Mistal

Alex Hernández-García

Alexandre AGM Duval

2023-10-26

NeurIPS.cc/2023/Workshop/AI4Mat (spotlight)

openreview.net

Crystal-GFN: sampling crystals with desirable properties and constraints

Mila AI4Science

Alex Hernández-García

Yasmine Benabed

Gian-Marco Rignanese

Pierre-Paul De Breuck

Paulette Clancy

Accelerating material discovery holds the potential to greatly help mitigate the climate crisis. Discovering new solid-state materials such … (voir plus)as electrocatalysts, super-ionic conductors or photovoltaic materials can have a crucial impact, for instance, in improving the efficiency of renewable energy production and storage. In this paper, we introduce Crystal-GFN, a generative model of crystal structures that sequentially samples structural properties of crystalline materials, namely the space group, composition and lattice parameters. This domain-inspired approach enables the flexible incorporation of physical and structural hard constraints, as well as the use of any available predictive model of a desired physicochemical property as an objective function. To design stable materials, one must target the candidates with the lowest formation energy. Here, we use as objective the formation energy per atom of a crystal structure predicted by a new proxy machine learning model trained on MatBench. The results demonstrate that Crystal-GFN is able to sample highly diverse crystals with low (median -3.1 eV/atom) predicted formation energy.

2023-10-06

arXiv (prépublication)

doi.org

arxiv.org

Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets (Ultra Large Dataset)

Dominique Beaini

Shenyang Huang

Joao Alex Cunha

Zhiyi Li

Gabriela Moisescu-Pareja

Oleksandr Dymov

Samuel Maddrell-Mander