Emmanuel Jehanno

Romain Menegaux, Emmanuel Jehanno, Margot Selosse et al.

We introduce a novel self-attention mechanism, which we call CSA (Chromatic Self-Attention), which extends the notion of attention scores to attention _filters_, independently modulating the feature channels. We showcase CSA in a fully-attentional graph Transformer CGT (Chromatic Graph Transformer) which integrates both graph structural information and edge features, completely bypassing the need for local message-passing components. Our method flexibly encodes graph structure through node-node interactions, by enriching the original edge features with a relative positional encoding scheme. We propose a new scheme based on random walks that encodes both structural and positional information, and show how to incorporate higher-order topological information, such as rings in molecular graphs. Our approach achieves state-of-the-art results on the ZINC benchmark dataset, while providing a flexible framework for encoding graph structure and incorporating higher-order topology.

Emmanuel Jehanno, Romain Menegaux, Julien Mairal et al.

Crystalline structure prediction is an essential prerequisite for designing materials with targeted properties. Yet, it is still an open challenge in materials design and drug discovery. Despite recent advances in computational materials science, accurately predicting three-dimensional non-polymeric crystal structures remains elusive. In this work, we focus on the molecular assembly problem, where a set $\mathcal{S}$ of identical rigid molecules is packed to form a crystalline structure. Such a simplified formulation provides a useful approximation to the actual problem. However, while recent state-of-the-art methods have increasingly adopted sophisticated techniques, the underlying learning objective remains ill-posed. We propose a better formulation that introduces a loss function capturing key geometric molecular properties while ensuring permutation invariance over $\mathcal{S}$. Remarkably, we demonstrate that within this framework, a simple regression model already outperforms prior approaches, including flow matching techniques, on the COD-Cluster17 benchmark, a curated non-polymeric subset of the Crystallography Open Database (COD).

Charles A. Kantor, Marta Skreta, Brice Rauby et al.

Fine-grained classification aims at distinguishing between items with similar global perception and patterns, but that differ by minute details. Our primary challenges come from both small inter-class variations and large intra-class variations. In this article, we propose to combine several innovations to improve fine-grained classification within the use-case of wildlife, which is of practical interest for experts. We utilize geo-spatiotemporal data to enrich the picture information and further improve the performance. We also investigate state-of-the-art methods for handling the imbalanced data issue.