Discovery of highly anisotropic dielectric crystals with equivariant graph neural networks
Y Lou, AM Ganose - arXiv preprint arXiv:2405.07915, 2024 - arxiv.org
Anisotropy in crystals plays a pivotal role in many technological applications. For example,
anisotropic electronic and thermal transport are thought to be beneficial for thermoelectric …
anisotropic electronic and thermal transport are thought to be beneficial for thermoelectric …
Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
We present a differentiable formalism for learning free energies that is capable of capturing
arbitrarily complex model dependencies on coarse-grained coordinates and finite …
arbitrarily complex model dependencies on coarse-grained coordinates and finite …