Symmetry-Aware Bayesian Flow Networks for Crystal Generation

The discovery of new crystalline materials is essential to scientific and technological progress. However, traditional trial-and-error approaches are inefficient due to the vast search space. Recent advancements in machine learning have enabled generative models to predict new stable materials by incorporating structural symmetries and to condition the generation on desired properties. In this work, we introduce SymmBFN, a novel symmetry-aware Bayesian Flow Network (BFN) for crystalline material generation that accurately reproduces the distribution of space groups found in experimentally observed crystals. SymmBFN substantially improves efficiency, generating stable structures at least 50 times faster than the next-best method. Furthermore, we demonstrate its capability for property-conditioned generation, enabling the design of materials with tailored properties. Our findings establish BFNs as an effective tool for accelerating the discovery of crystalline materials.

Quantifying the Intrinsic Usefulness of Attributional Explanations for Graph Neural Networks with Artificial Simulatability Studies

Despite the increasing relevance of explainable AI, assessing the quality of explanations remains a challenging issue. Due to the high costs associated with human-subject experiments, various proxy metrics are often used to approximately quantify explanation quality. Generally, one possible interpretation of the quality of an explanation is its inherent value for teaching a related concept to a student. In this work, we extend artificial simulatability studies to the domain of graph neural networks. Instead of costly human trials, we use explanation-supervisable graph neural networks to perform simulatability studies to quantify the inherent usefulness of attributional graph explanations. We perform an extensive ablation study to investigate the conditions under which the proposed analyses are most meaningful. We additionally validate our methods applicability on real-world graph classification and regression datasets. We find that relevant explanations can significantly boost the sample efficiency of graph neural networks and analyze the robustness towards noise and bias in the explanations. We believe that the notion of usefulness obtained from our proposed simulatability analysis provides a dimension of explanation quality that is largely orthogonal to the common practice of faithfulness and has great potential to expand the toolbox of explanation quality assessments, specifically for graph explanations.

MEGAN: Multi-Explanation Graph Attention Network

Explainable artificial intelligence (XAI) methods are expected to improve trust during human-AI interactions, provide tools for model analysis and extend human understanding of complex problems. Explanation-supervised training allows to improve explanation quality by training self-explaining XAI models on ground truth or human-generated explanations. However, existing explanation methods have limited expressiveness and interoperability due to the fact that only single explanations in form of node and edge importance are generated. To that end we propose the novel multi-explanation graph attention network (MEGAN). Our fully differentiable, attention-based model features multiple explanation channels, which can be chosen independently of the task specifications. We first validate our model on a synthetic graph regression dataset. We show that for the special single explanation case, our model significantly outperforms existing post-hoc and explanation-supervised baseline methods. Furthermore, we demonstrate significant advantages when using two explanations, both in quantitative explanation measures as well as in human interpretability. Finally, we demonstrate our model's capabilities on multiple real-world datasets. We find that our model produces sparse high-fidelity explanations consistent with human intuition about those tasks and at the same time matches state-of-the-art graph neural networks in predictive performance, indicating that explanations and accuracy are not necessarily a trade-off.