Nan Feng

Chuang Zhao, Hongke Zhao, Hengshu Zhu et al.

Unsupervised domain adaptation aims to transfer rich knowledge from the annotated source domain to the unlabeled target domain with the same label space. One prevalent solution is the bi-discriminator domain adversarial network, which strives to identify target domain samples outside the support of the source domain distribution and enforces their classification to be consistent on both discriminators. Despite being effective, agnostic accuracy and overconfident estimation for out-of-distribution samples hinder its further performance improvement. To address the above challenges, we propose a novel bi-discriminator domain adversarial neural network with class-level gradient alignment, i.e. BACG. BACG resorts to gradient signals and second-order probability estimation for better alignment of domain distributions. Specifically, for accuracy-awareness, we first design an optimizable nearest neighbor algorithm to obtain pseudo-labels of samples in the target domain, and then enforce the backward gradient approximation of the two discriminators at the class level. Furthermore, following evidential learning theory, we transform the traditional softmax-based optimization method into a Multinomial Dirichlet hierarchical model to infer the class probability distribution as well as samples uncertainty, thereby alleviating misestimation of out-of-distribution samples and guaranteeing high-quality classes alignment. In addition, inspired by contrastive learning, we develop a memory bank-based variant, i.e. Fast-BACG, which can greatly shorten the training process at the cost of a minor decrease in accuracy. Extensive experiments and detailed theoretical analysis on four benchmark data sets validate the effectiveness and robustness of our algorithm.

Zipeng Liu, Likang Wu, Ming He et al.

Significant efforts have been dedicated to integrating the powerful Large Language Models (LLMs) with diverse modalities, particularly focusing on the fusion of language, vision and audio data. However, the graph-structured data, which is inherently rich in structural and domain-specific knowledge, has not yet been gracefully adapted to LLMs. Existing methods either describe the graph with raw text, suffering the loss of graph structural information, or feed Graph Neural Network (GNN) embeddings into LLMs at the cost of losing explainable prompt semantics. To bridge this gap, we introduce an end-to-end modality-aligning framework for LLM-graph alignment: Dual-Residual Vector Quantized-Variational AutoEncoder, namely Dr.E. Our approach is purposefully designed to facilitate token-level alignment with LLMs, enabling an effective translation of the intrinsic `language' of graphs into comprehensible natural language. We also manage to enhance LLMs' more robust structural understanding of graphs by incorporating multiple views of the central nodes based on their surrounding nodes at various distances. Our experimental evaluations on standard graph tasks demonstrate competitive performance against other state-of-the-art (SOTA) approaches. Additionally, our framework ensures certain visual interpretability, efficiency, and robustness, marking the promising successful endeavor to achieve token-level alignment between LLMs and GNNs. Our code is available at: https://github.com/Timothy914/Dr.E.

Nan Feng, Xun Huan

Bayesian predictive inference propagates parameter uncertainty to quantities of interest through the posterior-predictive distribution. In practice, this is typically performed using a two-stage procedure: first approximating the posterior distribution of model parameters, and then propagating posterior samples through the predictive model via Monte Carlo simulation. This sequential workflow can be computationally demanding, particularly for high-fidelity models such as those governed by partial differential equations. We propose a variational Bayesian framework that directly targets the posterior-predictive distribution and jointly learns variational approximations of both the posterior and the corresponding predictive distribution. The formulation introduces a variational upper bound on the Kullback--Leibler divergence together with moment-based regularization terms. The variational distributions are trained in an amortized manner, shifting computational effort to an offline stage and enabling efficient online inference. Numerical experiments ranging from analytical benchmarks to a finite-element solid mechanics problem demonstrate that the proposed method achieves more accurate predictive distributions than conventional two-stage variational inference, while substantially reducing the cost of online predictive inference.

Peilin Cao, Ying Geng, Nan Feng et al.

As current group contribution (GC) methods are mostly proposed for a wide size-range of molecules, applying them to property prediction of small refrigerant molecules could lead to unacceptable errors. In this sense, for the design of novel refrigerants and refrigeration systems, tailoring GC-based models specifically fitted to refrigerant molecules is of great interest. In this work, databases of potential refrigerant molecules are first collected, focusing on five key properties related to the operational efficiency of refrigeration systems, namely normal boiling point, critical temperature, critical pressure, enthalpy of vaporization, and acentric factor. Based on tailored small-molecule groups, the GC method is combined with machine learning (ML) to model these performance-related properties. Following the development of GC-ML models, their performance is analyzed to highlight the potential group-to-property contributions. Additionally, the refrigerant property databases are extended internally and externally, based on which examples are presented to highlight the significance of the developed models.

Nan Feng, Guodong Zhang, Kapil Khandelwal

The use of deep neural network (DNN) models as surrogates for linear and nonlinear structural dynamical systems is explored. The goal is to develop DNN based surrogates to predict structural response, i.e., displacements and accelerations, for given input (harmonic) excitations. In particular, the focus is on the development of efficient network architectures using fully-connected, sparsely-connected, and convolutional network layers, and on the corresponding training strategies that can provide a balance between the overall network complexity and prediction accuracy in the target dataspaces. For linear dynamics, sparsity patterns of the weight matrix in the network layers are used to construct convolutional DNNs with sparse layers. For nonlinear dynamics, it is shown that sparsity in network layers is lost, and efficient DNNs architectures with fully-connected and convolutional network layers are explored. A transfer learning strategy is also introduced to successfully train the proposed DNNs, and various loading factors that influence the network architectures are studied. It is shown that the proposed DNNs can be used as effective and accurate surrogates for predicting linear and nonlinear dynamical responses under harmonic loadings.