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cond-mat.mtrl-sci2025
LeMat-Bulk: aggregating, and de-duplicating quantum chemistry materials databases
Martin Siron, Inel Djafar, Ali Ramlaoui +10
The rapid expansion of materials science databases has driven machine learning-based discovery while also posing challenges in data integration, duplication, and interoperability.…
cs.LG2025
Catalyst GFlowNet for electrocatalyst design: A hydrogen evolution reaction case study
Lena Podina, Christina Humer, Alexandre Duval +7
Efficient and inexpensive energy storage is essential for accelerating the adoption of renewable energy and ensuring a stable supply, despite fluctuations in sources such as wind a…
cs.LG2025
LeMat-Traj: A Scalable and Unified Dataset of Materials Trajectories for Atomistic Modeling
Ali Ramlaoui, Martin Siron, Inel Djafar +4
The development of accurate machine learning interatomic potentials (MLIPs) is limited by the fragmented availability and inconsistent formatting of quantum mechanical trajectory d…