Divya Sharma

OBELiX: A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes

Félix Therrien

Jamal Abou Haibeh

Divya Sharma

Rhiannon Hendley

Sun Sun

Alain Tchagang

Jiang Su

Samuel Huberman

Yoshua Bengio

Hongyu Guo

Homin Shin

Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher… (voir plus) theoretical energy density and improved safety. However, their adoption is currently hindered by their lower effective ionic conductivity, a quantity that governs charge and discharge rates. Identifying highly ion-conductive materials using conventional theoretical calculations and experimental validation is both time-consuming and resource-intensive. While machine learning holds the promise to expedite this process, relevant ionic conductivity and structural data is scarce. Here, we present OBELiX, a domain-expert-curated database of

2025-02-20

ArXiv (prépublication)

OBELiX: A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes

Félix Therrien

Jamal Abou Haibeh

Divya Sharma

Rhiannon Hendley

Sun Sun

Alain Tchagang

Jiang Su

Samuel Huberman

Yoshua Bengio

Hongyu Guo

Homin Shin

Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher… (voir plus) theoretical energy density and improved safety. However, their adoption is currently hindered by their lower effective ionic conductivity, a quantity that governs charge and discharge rates. Identifying highly ion-conductive materials using conventional theoretical calculations and experimental validation is both time-consuming and resource-intensive. While machine learning holds the promise to expedite this process, relevant ionic conductivity and structural data is scarce. Here, we present OBELiX, a database of

2025-02-20

ArXiv (prépublication)

Crystal-GFN: sampling materials with desirable properties and constraints

Mistal

Alexandre AGM Duval

2023-10-27

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

openreview.net

Crystal-GFN: sampling crystals with desirable properties and constraints

Alexandre AGM Duval

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.

2023-10-07

ArXiv (prépublication)

Crystal-GFN: sampling crystals with desirable properties and constraints

Alexandre AGM Duval

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.

2023-10-07

ArXiv (prépublication)