4 papers
LeMat-GenBench: A Unified Evaluation Framework for Crystal Generative Models
Siddharth Betala, Samuel P. Gleason, Ali Ramlaoui +12
Generative machine learning (ML) models hold great promise for accelerating materials discovery through the inverse design of inorganic crystals, enabling an unprecedented explorat…
Energy Loss Functions for Physical Systems
Sékou-Oumar Kaba, Kusha Sareen, Daniel Levy +1
Effectively leveraging prior knowledge of a system's physics is crucial for applications of machine learning to scientific domains. Previous approaches mostly focused on incorporat…
Improving Equivariant Networks with Probabilistic Symmetry Breaking
Hannah Lawrence, Vasco Portilheiro, Yan Zhang +1
Equivariance encodes known symmetries into neural networks, often enhancing generalization. However, equivariant networks cannot break symmetries: the output of an equivariant netw…
On the Identifiability of Causal Abstractions
Xiusi Li, Sékou-Oumar Kaba, Siamak Ravanbakhsh
Causal representation learning (CRL) enhances machine learning models' robustness and generalizability by learning structural causal models associated with data-generating processe…