Author

Mustafa Hajij

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Preprint Oct 2026

TopoLIA: Topology-Inspired Latent Interaction Attention for Drug Discovery

The growing sophistication of drug discovery calls for new advances in artificial intelligence (AI). Transformers have underpinned recent breakthroughs in AI, yet their conventional source-target attention mechanism can become a bottleneck for modeling complex interactions. Here, we introduce TopoLIA, a topology-inspir...

Xiang Liu, Yi-Ming Ren, Mustafa Hajij et al. · 0 citations

#machine learning Preprint Oct 2026

Mathematical Invariant-Enabled Topological Neural Networks for Molecular and Materials Property Prediction

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...

Yi-Ming Ren, Xiang Liu, Mustafa Hajij et al. · 0 citations

#machine learning Preprint Sep 2026

TopoEmbedX: A General Framework for Representation Learning on Topological Domains

Topological structures such as simplicial complexes, hypergraphs, and cell complexes extend standard graph models by modeling higher-order relationships. These structures appear in many modern datasets and require specialized methods for generating meaningful embeddings. In this paper, we introduce TopoEmbedX, a unifie...

Florian Frantzen, Ibrahem AlJabea, I. Henriques-Cadby et al. · 0 citations