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3 papers
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.…
Open Molecular Crystals 2025 (OMC25) Dataset and Models
Vahe Gharakhanyan, Luis Barroso-Luque, Yi Yang +16
The development of accurate and efficient machine learning models for predicting the structure and properties of molecular crystals has been hindered by the scarcity of publicly av…
Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction
Xiang Fu, Brandon M. Wood, Luis Barroso-Luque +4
Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However…