Tossou, Prudencio
- Rethinking Graph Transformers with Spectral Attention
2021/06/07 by Devin Kreuzer, Kreuzer, Devin, Dominique Beaini +7 · 66 citations
Computer Science · Materials Science · #Advanced Graph Neural Networks #Graph Theory and Algorithms #Machine Learning in Materials Science
- Gotta be SAFE: A New Framework for Molecular Design
2023/10/16 by Emmanuel Noutahi, Cristian Gabellini, Noutahi, Emmanuel +7 · 11 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Biomolecules (q-bio.BM) #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
- Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets
2023/10/06 by Beaini, Dominique, Huang, Shenyang, Cunha, Joao Alex +32 · 9 citations
#FOS: Computer and information sciences #Machine Learning (cs.LG)
- Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling
2019/05/28 by Noutahi, Emmanuel, Beaini, Dominique, Horwood, Julien +2 · 3 citations
#Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML)
- Adaptive Deep Kernel Learning
2019/05/28 by Prudencio Tossou, Basile Dura, Tossou, Prudencio +7 · 3 citations
Computer Science · #Domain Adaptation and Few-Shot Learning #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning and Algorithms #Machine Learning and Data Classification
- Virtual Cells: Predict, Explain, Discover
2025/05/20 by Emmanuel Noutahi, Noutahi, Emmanuel, Jason Hartford +27 · 2 voices · 2 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Quantitative Methods (q-bio.QM) #cs.LG #q-bio.QM
- MarS-FM: Generative Modeling of Molecular Dynamics via Markov State Models
2025/09/29 by Kapuśniak, Kacper, Gabellini, Cristian, Bronstein, Michael +2 · 2 citations
#Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG)
- Role of Structural and Conformational Diversity for Machine Learning Potentials
2023/10/30 by Nikhil Shenoy, Shenoy, Nikhil, Prudencio Tossou +9 · 1 citation
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics