Towards Symbolic XAI -- Explanation Through Human Understandable Logical Relationships Between Features

Explainable Artificial Intelligence (XAI) plays a crucial role in fostering transparency and trust in AI systems, where traditional XAI approaches typically offer one level of abstraction for explanations, often in the form of heatmaps highlighting single or multiple input features. However, we ask whether abstract reasoning or problem-solving strategies of a model may also be relevant, as these align more closely with how humans approach solutions to problems. We propose a framework, called Symbolic XAI, that attributes relevance to symbolic queries expressing logical relationships between input features, thereby capturing the abstract reasoning behind a model's predictions. The methodology is built upon a simple yet general multi-order decomposition of model predictions. This decomposition can be specified using higher-order propagation-based relevance methods, such as GNN-LRP, or perturbation-based explanation methods commonly used in XAI. The effectiveness of our framework is demonstrated in the domains of natural language processing (NLP), vision, and quantum chemistry (QC), where abstract symbolic domain knowledge is abundant and of significant interest to users. The Symbolic XAI framework provides an understanding of the model's decision-making process that is both flexible for customization by the user and human-readable through logical formulas.

Molecular relaxation by reverse diffusion with time step prediction

Molecular relaxation, finding the equilibrium state of a non-equilibrium structure, is an essential component of computational chemistry to understand reactivity. Classical force field methods often rely on insufficient local energy minimization, while neural network force field models require large labeled datasets encompassing both equilibrium and non-equilibrium structures. As a remedy, we propose MoreRed, molecular relaxation by reverse diffusion, a conceptually novel and purely statistical approach where non-equilibrium structures are treated as noisy instances of their corresponding equilibrium states. To enable the denoising of arbitrarily noisy inputs via a generative diffusion model, we further introduce a novel diffusion time step predictor. Notably, MoreRed learns a simpler pseudo potential energy surface instead of the complex physical potential energy surface. It is trained on a significantly smaller, and thus computationally cheaper, dataset consisting of solely unlabeled equilibrium structures, avoiding the computation of non-equilibrium structures altogether. We compare MoreRed to classical force fields, equivariant neural network force fields trained on a large dataset of equilibrium and non-equilibrium data, as well as a semi-empirical tight-binding model. To assess this quantitatively, we evaluate the root-mean-square deviation between the found equilibrium structures and the reference equilibrium structures as well as their DFT energies.