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3 papers
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…
Hamiltonian Neural Networks
Sam Greydanus, Misko Dzamba, Jason Yosinski
Even though neural networks enjoy widespread use, they still struggle to learn the basic laws of physics. How might we endow them with better inductive biases? In this paper, we dr…