papers
Publications (3)
cs.LG2025
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
Xuan Zhang, Limei Wang, Jacob Helwig +60
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating…
cs.LG2024
On the Markov Property of Neural Algorithmic Reasoning: Analyses and Methods
Montgomery Bohde, Meng Liu, Alexandra Saxton +1
Neural algorithmic reasoning is an emerging research direction that endows neural networks with the ability to mimic algorithmic executions step-by-step. A common paradigm in exist…
cond-mat.mtrl-sci2024
A Space Group Symmetry Informed Network for O(3) Equivariant Crystal Tensor Prediction
Keqiang Yan, Alexandra Saxton, Xiaofeng Qian +2
We consider the prediction of general tensor properties of crystalline materials, including dielectric, piezoelectric, and elastic tensors. A key challenge here is how to make the…