292 citations · 409 across the 5 of their papers we have counts for
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cs.LG2023★ 16 cited
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.LG2022★ 17 cited
LIMO: Latent Inceptionism for Targeted Molecule Generation
Peter Eckmann, Kunyang Sun, Bo Zhao +3
Generation of drug-like molecules with high binding affinity to target proteins remains a difficult and resource-intensive task in drug discovery. Existing approaches primarily emp…
cs.LG2021★ 2 cited
Deep Bayesian Active Learning for Accelerating Stochastic Simulation
Dongxia Wu, Ruijia Niu, Matteo Chinazzi +3
Stochastic simulations such as large-scale, spatiotemporal, age-structured epidemic models are computationally expensive at fine-grained resolution. While deep surrogate models can…