Haohui Wang

Haohui Wang

Ph.D. candidate

Publications

You can also find my articles on my Google Scholar profile.

Conference Papers

MetaScientist: A Human-AI Synergistic Framework for Automated Mechanical Metamaterial Design

Published in NAACL Demo Track, 2025

The discovery of novel mechanical metamaterials, whose properties are dominated by their engineered structures rather than chemical composition, is a knowledge-intensive and resource-demanding process. To accelerate the design of novel metamaterials, we present MetaScientist, a human-in-the-loop system that integrates advanced AI capabilities with expert oversight with two primary phases: (1) hypothesis generation, where the system performs complex reasoning to generate novel and scientifically sound hypotheses, supported with domain-specific foundation models and inductive biases retrieved from existing literature; (2) 3D structure synthesis, where a 3D structure is synthesized with a novel 3D diffusion model based on the textual hypothesis and refined it with a LLM-based refinement model to achieve better structure properties. At each phase, domain experts iteratively validate the system outputs, and provide feedback and supplementary materials to ensure the alignment of the outputs with scientific principles and human preferences. Through extensive evaluation from human scientists, MetaScientist is able to deliver novel and valid mechanical metamaterial designs that have the potential to be highly impactful in the metamaterial field.

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Towards Heterogeneous Long-tailed Learning: Benchmarking, Metrics, and Toolbox

Published in NeurIPS D&B Track, 2024

Long-tailed data distributions pose challenges for a variety of domains like e-commerce, finance, biomedical science, and cyber security, where the performance of machine learning models is often dominated by head categories while tail categories are inadequately learned. This work aims to provide a systematic view of long-tailed learning with regard to three pivotal angles: (A1) the characterization of data long-tailedness, (A2) the data complexity of various domains, and (A3) the heterogeneity of emerging tasks. We develop HeroLT, a comprehensive long-tailed learning benchmark integrating 18 state-of-the-art algorithms, 10 evaluation metrics, and 17 real-world datasets across 6 tasks and 4 data modalities. HeroLT with novel angles and extensive experiments (315 in total) enables effective and fair evaluation of newly proposed methods compared with existing baselines on varying dataset types. Finally, we conclude by highlighting the significant applications of long-tailed learning and identifying several promising future directions. For accessibility and reproducibility, we open-source our benchmark HeroLT and corresponding results at this https URL.

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Mastering Long-Tail Complexity on Graphs: Characterization, Learning, and Generalization

Published in KDD, 2024

In the context of long-tail classification on graphs, the vast majority of existing work primarily revolves around the development of model debiasing strategies, intending to mitigate class imbalances and enhance the overall performance. Despite the notable success, there is very limited literature that provides a theoretical tool for characterizing the behaviors of long-tail classes in graphs and gaining insight into generalization performance in real-world scenarios. To bridge this gap, we propose a generalization bound for long-tail classification on graphs by formulating the problem in the fashion of multi-task learning, i.e., each task corresponds to the prediction of one particular class. Our theoretical results show that the generalization performance of long-tail classification is dominated by the overall loss range and the task complexity. Building upon the theoretical findings, we propose a novel generic framework HierTail for long-tail classification on graphs. In particular, we start with a hierarchical task grouping module that allows us to assign related tasks into hypertasks and thus control the complexity of the task space; then, we further design a balanced contrastive learning module to adaptively balance the gradients of both head and tail classes to control the loss range across all tasks in a unified fashion. Extensive experiments demonstrate the effectiveness of HierTail in characterizing long-tail classes on real graphs, which achieves up to 12.9% improvement over the leading baseline method in accuracy.

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EvoluNet: Advancing Dynamic Non-IID Transfer Learning on Graphs

Published in ICML, 2024

Non-IID transfer learning on graphs is crucial in many high-stakes domains. The majority of existing works assume stationary distribution for both source and target domains. However, real-world graphs are intrinsically dynamic, presenting challenges in terms of domain evolution and dynamic discrepancy between source and target domains. To bridge the gap, we shift the problem to the dynamic setting and pose the question: given the label-rich source graphs and the label-scarce target graphs both observed in previous T timestamps, how can we effectively characterize the evolving domain discrepancy and optimize the generalization performance of the target domain at the incoming T+1 timestamp? To answer it, we propose a generalization bound for dynamic non-IID transfer learning on graphs, which implies the generalization performance is dominated by domain evolution and domain discrepancy between source and target graphs. Inspired by the theoretical results, we introduce a novel generic framework named EvoluNet. It leverages a transformer-based temporal encoding module to model temporal information of the evolving domains and then uses a dynamic domain unification module to efficiently learn domain-invariant representations across the source and target domains. Finally, EvoluNet outperforms the state-of-the-art models by up to 12.1%, demonstrating its effectiveness in transferring knowledge from dynamic source graphs to dynamic target graphs.

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Journal Articles

Robust Bayesian Matrix Decomposition with Mixture of Gaussian Noise

Published in Neurocomputing, 2021

Matrix decomposition is a popular and fundamental approach in machine learning. The classical matrix decomposition methods with Frobenius norm loss is only optimal for Gaussian noise and thus suffer from the sensitivity to outliers and non-Gaussian noise. To address these limitations, the proposed methods can be divided into two categories. One type of approach is to replace the Frobenius norm loss with robust loss functions. The other type of approach is to impose the Bayesian priors to reduce the risk of overfitting. This paper combines these two approaches. Specifically, we model the noise by a mixture of Gaussian distribution, enabling the model to approximate a wide range of noise distributions. Meanwhile, we put a Laplace prior on the basis matrix to enforce the sparsity and a Dirichlet prior on the coefficient matrix to improve the interpretability. Extensive experiments in synthetic data and real-world data demonstrate that this method outperforms several competing ones. Ablation studies show that this method benefits from both the Bayesian priors and the Mixture of Gaussian noise loss, which confirms the necessity of combining the two schemes.

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Preprints

GPATCHER: A Simple and Adaptive MLP Model for Alleviating Graph Heterophily

Published in Preprint, 2023

While graph heterophily has been extensively studied in recent years, a fundamental research question largely remains nascent: How and to what extent will graph heterophily affect the prediction performance of graph neural networks (GNNs)? In this paper, we aim to demystify the impact of graph heterophily on GNN spectral filters. Our theoretical results show that it is essential to design adaptive polynomial filters that adapts different degrees of graph heterophily to guarantee the generalization performance of GNNs. Inspired by our theoretical findings, we propose a simple yet powerful GNN named GPatcher by leveraging the MLP-Mixer architectures. Our approach comprises two main components: (1) an adaptive patch extractor function that automatically transforms each node non-Euclidean graph representations to Euclidean patch representations given different degrees of heterophily, and (2) an efficient patch mixer function that learns salient node representation from both the local context information and the global positional information. Through extensive experiments, the GPatcher model demonstrates outstanding performance on node classification compared with popular homophily GNNs and state-of-the-art heterophily GNNs.

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A Benchmark for Federated Hetero-Task Learning

Published in Preprint, 2022

To investigate the heterogeneity in federated learning in real-world scenarios, we generalize the classic federated learning to federated hetero-task learning, which emphasizes the inconsistency across the participants in federated learning in terms of both data distribution and learning tasks. We also present B-FHTL, a federated hetero-task learning benchmark consisting of simulation dataset, FL protocols and a unified evaluation mechanism. B-FHTL dataset contains three well-designed federated learning tasks with increasing heterogeneity. Each task simulates the clients with different non-IID data and learning tasks. To ensure fair comparison among different FL algorithms, B-FHTL builds in a full suite of FL protocols by providing high-level APIs to avoid privacy leakage, and presets most common evaluation metrics spanning across different learning tasks, such as regression, classification, text generation and etc. Furthermore, we compare the FL algorithms in fields of federated multi-task learning, federated personalization and federated meta learning within B-FHTL, and highlight the influence of heterogeneity and difficulties of federated hetero-task learning. Our benchmark, including the federated dataset, protocols, the evaluation mechanism and the preliminary experiment, is open-sourced at this https URL.

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