Poster "materials science" Papers

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ChemAgent: Self-updating Memories in Large Language Models Improves Chemical Reasoning

Xiangru Tang, Tianyu Hu, Muyang Ye et al.

ICLR 2025
4
citations

Iterative Substructure Extraction for Molecular Relational Learning with Interactive Graph Information Bottleneck

Shuai Zhang, Junfeng Fang, Xuqiang Li et al.

ICLR 2025
1
citations

Omnipresent Yet Overlooked: Heat Kernels in Combinatorial Bayesian Optimization

Colin Doumont, Victor Picheny, Viacheslav (Slava) Borovitskiy et al.

NEURIPS 2025arXiv:2510.26633

Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design

Leo Klarner, Tim G. J. Rudner, Garrett Morris et al.

ICML 2024arXiv:2407.11942
15
citations

Predicting and Interpreting Energy Barriers of Metallic Glasses with Graph Neural Networks

Haoyu Li, Shichang Zhang, Longwen Tang et al.

ICML 2024arXiv:2401.08627
2
citations