Florence d'Alché-Buc

Paul Krzakala, Junjie Yang, Rémi Flamary et al.

We propose Any2graph, a generic framework for end-to-end Supervised Graph Prediction (SGP) i.e. a deep learning model that predicts an entire graph for any kind of input. The framework is built on a novel Optimal Transport loss, the Partially-Masked Fused Gromov-Wasserstein, that exhibits all necessary properties (permutation invariance, differentiability and scalability) and is designed to handle any-sized graphs. Numerical experiments showcase the versatility of the approach that outperform existing competitors on a novel challenging synthetic dataset and a variety of real-world tasks such as map construction from satellite image (Sat2Graph) or molecule prediction from fingerprint (Fingerprint2Graph).

Paul Krzakala, Gabriel Melo, Charlotte Laclau et al.

Although graph-based learning has attracted a lot of attention, graph representation learning is still a challenging task whose resolution may impact key application fields such as chemistry or biology. To this end, we introduce GRALE, a novel graph autoencoder that encodes and decodes graphs of varying sizes into a shared embedding space. GRALE is trained using an Optimal Transport-inspired loss that compares the original and reconstructed graphs and leverages a differentiable node matching module, which is trained jointly with the encoder and decoder. The proposed attention-based architecture relies on Evoformer, the core component of AlphaFold, which we extend to support both graph encoding and decoding. We show, in numerical experiments on simulated and molecular data, that GRALE enables a highly general form of pre-training, applicable to a wide range of downstream tasks, from classification and regression to more complex tasks such as graph interpolation, editing, matching, and prediction.

Jayneel Parekh, Pavlo Mozharovskyi, Florence d'Alché-Buc

To tackle interpretability in deep learning, we present a novel framework to jointly learn a predictive model and its associated interpretation model. The interpreter provides both local and global interpretability about the predictive model in terms of human-understandable high level attribute functions, with minimal loss of accuracy. This is achieved by a dedicated architecture and well chosen regularization penalties. We seek for a small-size dictionary of high level attribute functions that take as inputs the outputs of selected hidden layers and whose outputs feed a linear classifier. We impose strong conciseness on the activation of attributes with an entropy-based criterion while enforcing fidelity to both inputs and outputs of the predictive model. A detailed pipeline to visualize the learnt features is also developed. Moreover, besides generating interpretable models by design, our approach can be specialized to provide post-hoc interpretations for a pre-trained neural network. We validate our approach against several state-of-the-art methods on multiple datasets and show its efficacy on both kinds of tasks.