Xinyue XU
I am currently a PhD candidate at The Hong Kong University of Science and Technology, working under the supervision of Prof. Xiaomeng Li
and co-supervised by Prof. Hao Wang at Rutgers University.
Prior to this, I earned my Bachelor degree (with Honours) from The Australian National University,
where I was fortunate to be advised by Senior Prof. Amanda Barnard and supervised by Dr. Amanda Parker.
My research journey has been enriched by valuable experiences, including serving as a Research assistant at MIT Computational Connectomics Group led by Prof. Nir Shavit,
where I had the privilege of collaborating with Prof. Hao Wang and Prof. Lu Mi (Georgia Institute of Technology).
Additionally, I worked as a Research assistant at the National University of Singapore, supervised by Dr. Gang Guo.
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Research
My research interest is to apply Interpretable Machine Learning to interdisciplinary fields.
In particluar, I am interested in:
- Interpretable ML (Concept-Based Explanations, Rule-Based Models, etc.)
- AI4Science (Healthcare, Environmental Science, Material Science etc.)
- Large Language Models (Mechanistic Interpretability, Multimodal LLM)
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Publications
"*" indicates equal contribution, "_" indicates equal advising.
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Energy-Based Concept Bottleneck Models: Unifying Prediction, Concept Intervention, and Probabilistic Interpretations
Xinyue Xu,
Yi Qin,
Lu Mi,
Hao Wang,
Xiaomeng Li
ICLR, 2024
Paper/Code
Interpretability
We introduce Energy-Based Concept Bottleneck Models (ECBMs) as a unified framework
for concept-based prediction, concept correction, and fine-grained interpretations based on conditional probabilities.
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Energy-Based Conceptual Diffusion Model
Yi Qin,
Xinyue Xu,
Hao Wang,
Xiaomeng Li
NeurIPS Safe Generative AI Workshop, 2024
Paper
Interpretability
We propose Energy-Based Conceptual Diffusion Models (ECDMs),
a framework that unifies the concept-based generation, conditional interpretation, concept debugging, intervention, and imputation under the joint energy-based formulation.
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Machine Learning Models for Evaluating Biological Reactivity within Molecular Fingerprints of Dissolved Organic Matter over time
Chen Zhao,
Kai Wang,
Qianji Jiao,
Xinyue Xu,
Yuanbi Yi,
Penghui Li,
Julian Merder,
Ding He
Geophysical Research Letters, 2024
Paper
AI4Science
Interpretability
Machine learning models were built to correlate the molecular composition and biological reactivity at the world's largest reservoir.
Shorter incubations result in a broader range of molecules disappearing, with a greater contribution of stochasticity.
Tuning the machine learning model contributes to yield additional interpretability beyond its well-recognized predictive power.
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Dynamic Data Augmentation via MCTS for Prostate MRI Segmentation
Xinyue Xu*,
Yuhan Hsi*,
Haonan Wang,
Xiaomeng Li
ICONIP, 2023
Paper/Code
AI4Science
Medical image data are often limited due to the expensive acquisition and annotation process. Hence, training a deep-learning model with only raw data can easily lead to overfitting.
To this end, we present a novel method, called Dynamic Data Augmentation (DDAug), which is efficient and has negligible computation cost.
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Exploring the Complexities of Dissolved Organic Matter Photochemistry from the Molecular Level by Using Machine Learning Approaches
Chen Zhao*,
Xinyue Xu*,
Hongmei Chen,
Fengwen Wang,
Penghui Li,
Chen He,
Quan Shi,
Yuanbi Yi,
Xiaomeng Li,
Siliang Li,
Ding He
Environmental Science & Technology (ES&T), 2023
Conference Version: Improved Understanding of Photochemical Processing of Dissolved Organic Matter by Using Machine Learning Approaches
The 6th Xiamen Symposium on Marine Environmental Sciences, 2023 (Best Poster Award)
Paper
AI4Science
Interpretability
Photochemical reactions are essential components altering dissolved organic matter (DOM) chemistry.
We first used machine learning approaches to compatibly integrate existing irradiation experiments
and provide novel insights into the estuarine DOM transformation processes.
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Subgraph frequency distribution estimation using graph neural network
Zhongren Chen*,
Xinyue Xu*,
Shengyi Jiang,
Hao Wang,
Lu Mi
KDD Deep Learning on Graphs, 2022
Paper
AI4Science
Small subgraphs (graphlets) are important features to describe fundamental units of a large network.
Unfortunately due to the inherent complexity of this task, most of the existing methods are computationally intensive and inefficient.
In this work, we propose GNNS, a novel representational learning framework
that utilizes graph neural networks to sample subgraphs efficiently for estimating their frequency distribution.
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Towards Faster Hyperparameter-free Clustering using Enhanced Iterative Label Spreading
Xinyue Xu
Honours Thesis, 2022
ANU Database.
Code
AI4Science
This thesis develops an enhanced version based on the original Iterative Label
Spreading Clustering which is specially designed for materials science, and aim to
become faster and have fewer hyperparameters.
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Hybrid model for network anomaly detection with gradient boosting decision trees
and tabtransformer
Xinyue Xu,
Xiaolu Zheng
ICASSP, 2021
Paper
In this paper, we present our solution for the ICASSP 2021 Network Anomaly Detection Challenge (NAD) challenge.
Our approach ranked as 2nd place in the final leaderboard.
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Classification Models for Medical Data with Interpretative Rules
Xinyue Xu,
Xiang Ding,
Zhenyue Qin,
Yang Liu
ICONIP, 2021
Paper
Interpretability
AI4Science
We use a variety of classification models to recognize the positive cases of SARS.
We conduct evaluation with two types of SARS datasets, numerical and categorical types.
For the sake of more clear interpretability, we also generate explanatory rules for the models.
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Honors and Awards
- Hong Kong PhD Fellowship, 2022 - 2026
- Conference Travel Allowance of HKPFS, 2023 - 2024
- HKUST RedBird PhD Award, 2022 - 2023
- HKUST Academic Excellence Awards (Continuing Students), 2023 - 2024
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Memberships and Services
- IEEE Graduate Student Member, since 2021
- Australian Computer Society Member, since 2021
- Asia Pacific Neural Network Society Member, since 2021
- ICONIP Program Committee Member, 2023 - 2024
- ICLR Reviewer, 2025
- Teaching Assistant of Statistics of Stochastic Process & Algorithms and Analysis, 2021 (SJTU Summer School)
- Teaching Assistant of ELEC 1200 A System View of Communications: from Signals to Packets, Spring & Fall 2023 (HKUST)
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The source code is from Jon Barron's public academic website.
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