Unified atomistic modeling has the potential to accelerate discovery in chemistry, materials science, and biology by bridging data-rich chemical domains and data-scarce biological contexts. However, existing generative approaches to atomistic modeling remain highly specialized to scientific disciplines (chemistry vs. b …
Effective long-range propagation remains a central challenge in graph neural networks, as increasing a model's propagation depth does not guarantee that distant nodes effectively influence each other. Sheaf neural networks enrich graph propagation through matrix-valued transport between stalks; still, this expressivity …
In recent years, Graph Neural Networks (GNNs) and architecture search frameworks have gained extensive application in non-Euclidean data processing, attributable to their superior capacity in managing unstructured data. Nevertheless, traditional approaches typically apply uniform convolution operations to all nodes, re …
Existing molecular and materials learning approaches often rely on a limited set of structural representations, which may capture only selected aspects of complex three-dimensional structure. Here, we introduce mathematical invariant-enabled topological neural networks (MITNNs), a framework that represents complex stru …
The high cost of functional molecular assays, and prevalence of missing modalities and unmatched samples in computational biology, create significant barriers to comprehensive multi-omic profiling, essential for capturing and reasoning over molecules, cells, tissues, and organisms. This work proposes a model that learn …
Empirical claims about the connection between over-squashing and long-range interactions in GNNs, can only be trusted if the benchmarks used to validate them genuinely require long-range interactions. The de-facto standard, the Long Range Graph Benchmark, has been repeatedly shown to be saturated by tuned short-range m …
Large language model (LLM)-based agents increasingly operate in multi-agent systems (MAS) characterised by strategic interaction. However, little is known about whether, and to what extent, different types of messages affect the outcomes of strategic games. By investigating AI agents based on four popular LLMs, playing …
Sheaf Neural Networks generalize scalar-weighted message passing by replacing scalar edge weights with linear transport maps between local feature spaces. Yet the role of this matrix-valued transport is entangled with the broader sheaf-diffusion construction. We isolate the transport primitive through quiver representa …