170 citations · 395 across the 13 of their papers we have counts for
4 papers · 1 filter
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…
Simulate Time-integrated Coarse-grained Molecular Dynamics with Multi-Scale Graph Networks
Xiang Fu, Tian Xie, Nathan J. Rebello +2
Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelera…
Crystal Diffusion Variational Autoencoder for Periodic Material Generation
Tian Xie, Xiang Fu, Octavian-Eugen Ganea +2
Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in…
Learning Task Informed Abstractions
Xiang Fu, Ge Yang, Pulkit Agrawal +1
Current model-based reinforcement learning methods struggle when operating from complex visual scenes due to their inability to prioritize task-relevant features. To mitigate this…