报告人：Han Wang（Institute of Applied Physics and Computational Mathematics）
地点：Room 1479, Sciences Building No. 1
Abstract: We introduce a series of deep learning based methods for molecular modeling at different scales.
We discuss this topic in two aspects: model construction and data generation. In terms of model construction,
we introduce the Deep Potential scheme based on a many-body potential and inter-atomic forces generated
by a carefully crafted deep neural network trained with ab initio data. We show that the proposed scheme
provides an efficient and accurate protocol for a variety of systems, including bulk materials and molecules,
and, in particular, for some challenging systems like a high-entropy alloy system. We further show how this
scheme is generalized to the context of coarse-graining and free energy computation. In terms of data
generation, we present a new active learning approach named Deep Potential Generator (DP-GEN), which
is an iterative procedure including exploration, labeling, and training steps. By the example system of
Al-Mg alloys, we demonstrate that DP-GEN can generate uniformly accurate potential energy models
with a minimum number of labeled data.