Interpretation of Crystal Energy Landscapes with Kolmogorov-Arnold Networks

Nanoporous materials hold promise for diverse sustainable applications, yet their vast chemical space poses challenges for efficient design. Machine learning offers a compelling pathway to accelerate the exploration, but existing models lack either interpretability or fidelity for elucidating the correlation between crystal geometry and property. Here, we report a three-dimensional periodic space sampling method that decomposes large nanoporous structures into local geometrical sites for combined property prediction and site-wise contribution quantification. Trained with a constructed database and retrieved datasets, our model achieves state-of-the-art accuracy and data efficiency for property prediction on gas storage, separation, and electrical conduction. Meanwhile, this approach enables the interpretation of the prediction and allows for accurate identification of significant local sites for targeted properties. Through identifying transferable high-performance sites across diverse nanoporous frameworks, our model paves the way for interpretable, symmetry-aware nanoporous materials design, which is extensible to other materials, like molecular crystals and beyond.

Nuclear mass prediction is one of the core issues in nuclear physics research, yet it faces the challenge of small-sample datasets with high complexity. This study introduces the Kolmogorov-Arnold Network (KAN) into the refinement of nuclear mass models, proposing an efficient and interpretable solution. By constructing the KAN-WS4 hybrid model, the prediction accuracy is significantly improved (the root mean square error is reduced from 0.3 MeV to 0.16 MeV). Furthermore, leveraging the intrinsic interpretability of KAN, feature importance analysis reveals that the proton number is the most critical factor influencing residuals, indicating potential systematic biases in proton-related terms within existing theoretical models. The method's generality is demonstrated across five mass models. This study shows that KAN provides a novel approach to small-sample, high-complexity scientific problems. Its interpretability facilitates the data-driven discovery of physical laws, promising broad applicability to key nuclear physics issues.

Machine learning accelerates molecular property prediction, yet state-of-the-art Large Language Models and Graph Neural Networks operate as black boxes. In drug discovery, where safety is critical, this opacity risks masking false correlations and excluding human expertise. Existing interpretability methods suffer from the effectiveness-trustworthiness trade-off: explanations may fail to reflect a model's true reasoning, degrade performance, or lack domain grounding. Concept Bottleneck Models (CBMs) offer a solution by projecting inputs to human-interpretable concepts before readout, ensuring that explanations are inherently faithful to the decision process. However, adapting CBMs to chemistry faces three challenges: the Relevance Gap (selecting task-relevant concepts from a large descriptor space), the Annotation Gap (obtaining concept supervision for molecular data), and the Capacity Gap (degrading performance due to bottleneck constraints). We introduce GlassMol, a model-agnostic CBM that addresses these gaps through automated concept curation and LLM-guided concept selection. Experiments across thirteen benchmarks demonstrate that \method generally matches or exceeds black-box baselines, suggesting that interpretability does not sacrifice performance and challenging the commonly assumed trade-off. Code is available at https://github.com/walleio/GlassMol.