Ying Wai Li

Extending machine learning beyond interatomic potentials for predicting molecular properties

Richard A. Messerly, Justin S. Smith, O. Isayev, 2022, Nature Reviews Chemistry.

Extending machine learning beyond interatomic potentials for predicting molecular properties

Richard A. Messerly, Justin S. Smith, O. Isayev, 2022, Nature Reviews Chemistry.

Extending machine learning beyond interatomic potentials for predicting molecular properties

Richard A. Messerly, Justin S. Smith, O. Isayev, 2022, Nature Reviews Chemistry.

Reduction of Autocorrelation Times in Lattice Path Integral Quantum Monte Carlo via Direct Sampling of the Truncated Exponential Distribution

K. Barros, Ying Wai Li, Emanuel Casiano-Diaz, 2023, 2302.04240.

Uncertainty-driven dynamics for active learning of interatomic potentials

Richard A. Messerly, Justin S. Smith, N. Lubbers, 2023, Nature Computational Science.

Machine learning potentials with Iterative Boltzmann Inversion: training to experiment

Richard A. Messerly, Justin S. Smith, N. Lubbers, 2023, 2307.04712.

Synergy of semiempirical models and machine learning in computational chemistry.

Richard A. Messerly, O. Isayev, N. Lubbers, 2023, The Journal of chemical physics.