It is a strong prerequisite to access source data freely in many existing unsupervised domain adaptation approaches. However, source data is agnostic in many practical scenarios due to the constraints of expensive data transmission and data privacy p
rotection. Usually, the given source domain pre-trained model is expected to optimize with only unlabeled target data, which is termed as source-free unsupervised domain adaptation. In this paper, we solve this problem from the perspective of noisy label learning, since the given pre-trained model can pre-generate noisy label for unlabeled target data via directly network inference. Under this problem modeling, incorporating self-supervised learning, we propose a novel Self-Supervised Noisy Label Learning method, which can effectively fine-tune the pre-trained model with pre-generated label as well as selfgenerated label on the fly. Extensive experiments had been conducted to validate its effectiveness. Our method can easily achieve state-of-the-art results and surpass other methods by a very large margin. Code will be released.
In recent years, promising deep learning based interatomic potential energy surface (PES) models have been proposed that can potentially allow us to perform molecular dynamics simulations for large scale systems with quantum accuracy. However, making
these models truly reliable and practically useful is still a very non-trivial task. A key component in this task is the generation of datasets used in model training. In this paper, we introduce the Deep Potential GENerator (DP-GEN), an open-source software platform that implements the recently proposed on-the-fly learning procedure [Phys. Rev. Materials 3, 023804] and is capable of generating uniformly accurate deep learning based PES models in a way that minimizes human intervention and the computational cost for data generation and model training. DP-GEN automatically and iteratively performs three steps: exploration, labeling, and training. It supports various popular packages for these three steps: LAMMPS for exploration, Quantum Espresso, VASP, CP2K, etc. for labeling, and DeePMD-kit for training. It also allows automatic job submission and result collection on different types of machines, such as high performance clusters and cloud machines, and is adaptive to different job management tools, including Slurm, PBS, and LSF. As a concrete example, we illustrate the details of the process for generating a general-purpose PES model for Cu using DP-GEN.
