Publications

Most of my publications can be found on my Google Scholar and ResearchGate profiles.

Tags: [XAI] Explainable AI; [LLM] Large Language Models; [AI4Sci] AI for Scientific Discovery; [EduAI] AI in Education; [Materials] Materials Informatics.

Selected Publications

[XAI] [Rashomon]
Practical Attribution Guidance for Rashomon Sets
Sichao Li, Amanda Barnard, Quanling Deng
AISTATS, 2026.

[LLM] [Trustworthy AI]
FaithAct: Faithfulness Planning and Acting in MLLMs
Junxian Li, Xu Xu, Sai Ma, Sichao Li
ACL, 2026.

[XAI] [AI4Sci] [Materials]
Diverse Explanations From Data-Driven and Domain-Driven Perspectives in the Physical Sciences
Sichao Li, Xin Wang, Amanda Barnard
Machine Learning: Science and Technology, 2024.

[XAI] [Rashomon]
Exploring the Cloud of Feature Interaction Scores in a Rashomon Set
Sichao Li, Rong Wang, Quanling Deng, Amanda Barnard
International Conference on Learning Representations, ICLR, 2024.

[AI4Sci] [Materials] [Rashomon]
Multi-target Neural Network Predictions of MXenes as High-capacity Energy Storage Materials in a Rashomon Set
Sichao Li, Amanda Barnard
Cell Reports Physical Science, 2023.

[XAI]
Variance Tolerance Factors for Interpreting All Neural Networks
Sichao Li, Amanda Barnard
International Joint Conference on Neural Networks, IJCNN, 2023.

[AI4Sci] [Materials]
Inverse Design of MXenes for High-capacity Energy Storage Materials Using Multi-target Machine Learning
Sichao Li, Amanda Barnard
Chemistry of Materials, 2022.

Preprints and Under Review

[XAI] [Rashomon]
EXAGREE: Towards Explanation Agreement in Explainable Machine Learning
Sichao Li, Quanling Deng, Amanda Barnard
Preprint.

[LLM] [Evaluation]
Evaluating LLM Understanding via Structured Tabular Decision Simulations
Sichao Li, Xu Xu, Xiang Li
Preprint.

[AI4Sci] [Materials]
Rashomon-aware Multimodal Learning for Interpretable Property Prediction in Battery Compounds
Sichao Li, Tong Zhu, Wei Deng, Zihan Zhuang, Xu Xu, Weizhi Ye, Amanda Barnard, Keith Butler
Advanced Intelligent Discovery, 2026.

[AI4Sci] [Materials]
Multimodal Fusion for Battery Materials with Interpretability and Robustness
Jing Gong, Lin Wang, Keith Butler, Sichao Li
Cell Reports Physical Science, 2026.

Earlier Publications

Inverse Design of Nanoparticles Using Multi-target Machine Learning
Sichao Li, Amanda Barnard
Advanced Theory and Simulations, 2022.

Safety-by-design Using Forward and Inverse Multi-target Machine Learning
Sichao Li, Amanda Barnard
Chemosphere, 2022.

The Impact of Domain-driven and Data-driven Feature Selection on the Inverse Design of Nanoparticle Catalysts
Sichao Li, Jessica Y. C. Ting, Amanda Barnard
Journal of Computational Science, 2022.

Optimization-free Inverse Design of High-dimensional Nanoparticle Electrocatalysts Using Multi-target Machine Learning
Sichao Li, Jessica Y. C. Ting, Amanda Barnard
International Conference on Computational Science, 2022.

Collaborative Publications

Automated Architectural Space Layout Planning Using a Physics-inspired Generative Design Framework
Z. Li, S. Li, G. Hinchcliffe, N. Maitless, N. Birbilis
arXiv, 2024.

A Machine Learning-driven Framework for the Property Prediction and Generative Design of Multiple Principal Element Alloys
Z. Li, S. Li, N. Birbilis
Materials Today Communications, 2024.