Chong Wang

Xiang Gao, Weihao Gao, Wenzhi Xiao et al.

Machine learning approaches have become popular for molecular modeling tasks, including molecular force fields and properties prediction. Traditional supervised learning methods suffer from scarcity of labeled data for particular tasks, motivating the use of large-scale dataset for other relevant tasks. We propose to pretrain neural networks on a dataset of 86 millions of molecules with atom charges and 3D geometries as inputs and molecular energies as labels. Experiments show that, compared to training from scratch, fine-tuning the pretrained model can significantly improve the performance for seven molecular property prediction tasks and two force field tasks. We also demonstrate that the learned representations from the pretrained model contain adequate information about molecular structures, by showing that linear probing of the representations can predict many molecular information including atom types, interatomic distances, class of molecular scaffolds, and existence of molecular fragments. Our results show that supervised pretraining is a promising research direction in molecular modeling

Shuhan Ye, Yuanbin Qian, Chong Wang et al.

Recently, Spiking Neural Networks (SNNs) have demonstrated rich potential in computer vision domain due to their high biological plausibility, event-driven characteristic and energy-saving efficiency. Still, limited annotated event-based datasets and immature SNN architectures result in their performance inferior to that of Artificial Neural Networks (ANNs). To enhance the performance of SNNs on their optimal data format, DVS data, we explore using RGB data and well-performing ANNs to implement knowledge distillation. In this case, solving cross-modality and cross-architecture challenges is necessary. In this paper, we propose cross knowledge distillation (CKD), which not only leverages semantic similarity and sliding replacement to mitigate the cross-modality challenge, but also uses an indirect phased knowledge distillation to mitigate the cross-architecture challenge. We validated our method on main-stream neuromorphic datasets, including N-Caltech101 and CEP-DVS. The experimental results show that our method outperforms current State-of-the-Art methods. The code will be available at https://github.com/ShawnYE618/CKD

Ce Yang, Weihao Gao, Di Wu et al.

Simulation of the dynamics of physical systems is essential to the development of both science and engineering. Recently there is an increasing interest in learning to simulate the dynamics of physical systems using neural networks. However, existing approaches fail to generalize to physical substances not in the training set, such as liquids with different viscosities or elastomers with different elasticities. Here we present a machine learning method embedded with physical priors and material parameters, which we term as "Graph-based Physics Engine" (GPE), to efficiently model the physical dynamics of different substances in a wide variety of scenarios. We demonstrate that GPE can generalize to materials with different properties not seen in the training set and perform well from single-step predictions to multi-step roll-out simulations. In addition, introducing the law of momentum conservation in the model significantly improves the efficiency and stability of learning, allowing convergence to better models with fewer training steps.

Tianze Zheng, Weihao Gao, Chong Wang

Molecular dynamics (MD) simulation predicts the trajectory of atoms by solving Newton's equation of motion with a numeric integrator. Due to physical constraints, the time step of the integrator need to be small to maintain sufficient precision. This limits the efficiency of simulation. To this end, we introduce a graph neural network (GNN) based model, MDNet, to predict the evolution of coordinates and momentum with large time steps. In addition, MDNet can easily scale to a larger system, due to its linear complexity with respect to the system size. We demonstrate the performance of MDNet on a 4000-atom system with large time steps, and show that MDNet can predict good equilibrium and transport properties, well aligned with standard MD simulations.

Zun Wang, Chong Wang, Sibo Zhao et al.

With many frameworks based on message passing neural networks proposed to predict molecular and bulk properties, machine learning methods have tremendously shifted the paradigms of computational sciences underpinning physics, material science, chemistry, and biology. While existing machine learning models have yielded superior performances in many occasions, most of them model and process molecular systems in terms of homogeneous graph, which severely limits the expressive power for representing diverse interactions. In practice, graph data with multiple node and edge types is ubiquitous and more appropriate for molecular systems. Thus, we propose the heterogeneous relational message passing network (HermNet), an end-to-end heterogeneous graph neural networks, to efficiently express multiple interactions in a single model with {\it ab initio} accuracy. HermNet performs impressively against many top-performing models on both molecular and extended systems. Specifically, HermNet outperforms other tested models in nearly 75\%, 83\% and 94\% of tasks on MD17, QM9 and extended systems datasets, respectively. Finally, we elucidate how the design of HermNet is compatible with quantum mechanics from the perspective of the density functional theory. Besides, HermNet is a universal framework, whose sub-networks could be replaced by other advanced models.

Zun Wang, Chong Wang, Sibo Zhao et al.

Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower computational cost but requires accurate force fields to achieve chemical accuracy. In this work, we develop a symmetry-adapted graph neural networks framework, named molecular dynamics graph neural networks (MDGNN), to construct force fields automatically for molecular dynamics simulations for both molecules and crystals. This architecture consistently preserves the translation, rotation and permutation invariance in the simulations. We propose a new feature engineering method including higher order contributions and show that MDGNN accurately reproduces the results of both classical and first-principles molecular dynamics. We also demonstrate that force fields constructed by the model has good transferability. Therefore, MDGNN provides an efficient and promising option for molecular dynamics simulations of large scale systems with high accuracy.

John Paisley, Chong Wang, David Blei et al.

We develop a nested hierarchical Dirichlet process (nHDP) for hierarchical topic modeling. The nHDP is a generalization of the nested Chinese restaurant process (nCRP) that allows each word to follow its own path to a topic node according to a document-specific distribution on a shared tree. This alleviates the rigid, single-path formulation of the nCRP, allowing a document to more easily express thematic borrowings as a random effect. We demonstrate our algorithm on 1.8 million documents from The New York Times.

Chong Wang, David M. Blei

Mean-field variational methods are widely used for approximate posterior inference in many probabilistic models. In a typical application, mean-field methods approximately compute the posterior with a coordinate-ascent optimization algorithm. When the model is conditionally conjugate, the coordinate updates are easily derived and in closed form. However, many models of interest---like the correlated topic model and Bayesian logistic regression---are nonconjuate. In these models, mean-field methods cannot be directly applied and practitioners have had to develop variational algorithms on a case-by-case basis. In this paper, we develop two generic methods for nonconjugate models, Laplace variational inference and delta method variational inference. Our methods have several advantages: they allow for easily derived variational algorithms with a wide class of nonconjugate models; they extend and unify some of the existing algorithms that have been derived for specific models; and they work well on real-world datasets. We studied our methods on the correlated topic model, Bayesian logistic regression, and hierarchical Bayesian logistic regression.

Matt Hoffman, David M. Blei, Chong Wang et al.

We develop stochastic variational inference, a scalable algorithm for approximating posterior distributions. We develop this technique for a large class of probabilistic models and we demonstrate it with two probabilistic topic models, latent Dirichlet allocation and the hierarchical Dirichlet process topic model. Using stochastic variational inference, we analyze several large collections of documents: 300K articles from Nature, 1.8M articles from The New York Times, and 3.8M articles from Wikipedia. Stochastic inference can easily handle data sets of this size and outperforms traditional variational inference, which can only handle a smaller subset. (We also show that the Bayesian nonparametric topic model outperforms its parametric counterpart.) Stochastic variational inference lets us apply complex Bayesian models to massive data sets.