Matthieu Dagommer

Oscar Rivera, Ziqing Wang, Matthieu Dagommer et al.

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.

Yanting Yang, Yiren Zhang, Zongyu Li et al.

Deep complex-valued neural networks (CVNNs) provide a powerful way to leverage complex number operations and representations and have succeeded in several phase-based applications. However, previous networks have not fully explored the impact of complex-valued networks in the frequency domain. Here, we introduce a unified complex-valued deep learning framework-Artificial Fourier Transform Network (AFTNet)-which combines domain-manifold learning and CVNNs. AFTNet can be readily used to solve image inverse problems in domain transformation, especially for accelerated magnetic resonance imaging (MRI) reconstruction and other applications. While conventional methods typically utilize magnitude images or treat the real and imaginary components of k-space data as separate channels, our approach directly processes raw k-space data in the frequency domain, utilizing complex-valued operations. This allows for a mapping between the frequency (k-space) and image domain to be determined through cross-domain learning. We show that AFTNet achieves superior accelerated MRI reconstruction compared to existing approaches. Furthermore, our approach can be applied to various tasks, such as denoised magnetic resonance spectroscopy (MRS) reconstruction and datasets with various contrasts. The AFTNet presented here is a valuable preprocessing component for different preclinical studies and provides an innovative alternative for solving inverse problems in imaging and spectroscopy. The code is available at: https://github.com/yanting-yang/AFT-Net.