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Píetro Lió

  1. Deep Graph Infomax
    2018/09/27 by Petar Veličković, Veličković, Petar, William Fedus +10 · 1 voice · 77 citations
    Computer Science · Mathematics · Physics and Astronomy · #Advanced Graph Neural Networks #Complex Network Analysis Techniques #FOS: Computer and information sciences #Information Theory (cs.IT) #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Recommender Systems and Techniques #Social and Information Networks (cs.SI) #cs.IT #cs.LG #cs.SI #stat.ML
  2. A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems
    2023/12/12 by Alexandre Duval, Duval, Alexandre, Simon V. Mathis +19 · 2 voices · 15 citations
    Materials Science · Physics and Astronomy · #Nuclear Physics and Applications #X-ray Diffraction in Crystallography #cs.AI #cs.LG #q-bio.QM #stat.ML
  3. Principal Neighbourhood Aggregation for Graph Nets
    2020/04/12 by Gabriele Corso, Corso, Gabriele, Luca Cavalleri +7 · 35 citations
    Computer Science · #Advanced Graph Theory Research #Computer Vision and Pattern Recognition (cs.CV) #Constraint Satisfaction and Optimization #Data Management and Algorithms #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML)
  4. Structure-based Drug Design with Equivariant Diffusion Models
    2022/10/24 by Arne Schneuing, Charles B. Harris, Schneuing, Arne +22 · 44 citations
    Computer Science · Medicine · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Monoclonal and Polyclonal Antibodies Research #Cancer-related gene regulation
  5. On Over-Squashing in Message Passing Neural Networks: The Impact of Width, Depth, and Topology
    2023/02/06 by Francesco Di Giovanni, Di Giovanni, Francesco, Lorenzo Giusti +9 · 29 citations
    Computer Science · Engineering · #Advanced Memory and Neural Computing #Artificial Intelligence (cs.AI) #Discrete Mathematics (cs.DM) #FOS: Computer and information sciences #Ferroelectric and Negative Capacitance Devices #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Stochastic Gradient Optimization Techniques
  6. Weisfeiler and Lehman Go Cellular: CW Networks
    2021/06/23 by Cristian Bodnar, Bodnar, Cristian, Fabrizio Frasca +11 · 17 citations
    Computer Science · Materials Science · #Advanced Graph Neural Networks #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science
  7. Weisfeiler and Lehman Go Topological: Message Passing Simplicial\n Networks
    2021/03/04 by Cristian Bodnar, Fabrizio Frasca, Bodnar, Cristian +11 · 15 citations
    Computer Science · Physics and Astronomy · #Advanced Graph Neural Networks #Complex Network Analysis Techniques #FOS: Computer and information sciences #Machine Learning (cs.LG) #Social and Information Networks (cs.SI) #Topological and Geometric Data Analysis
  8. Towards Sparse Hierarchical Graph Classifiers
    2018/11/03 by Cătălina Cangea, Petar Veličković, Cangea, Cătălina +7 · 19 citations
    Computer Science · #Advanced Graph Neural Networks #Graph Theory and Algorithms #Topic Modeling
  9. Molecular Evolution of Nitrogen Fixation: The Evolutionary History of the nifD, nifK, nifE, and nifN Genes
    2000/07/01 by Renato Fani, Romina Gallo, Píetro Lió +1 · 5 citations
    Energy · Biochemistry, Genetics and Molecular Biology · #Metalloenzymes and iron-sulfur proteins #RNA modifications and cancer #Genomics and Phylogenetic Studies
  10. Position: Topological Deep Learning is the New Frontier for Relational Learning
    2024/02/14 by Theodore Papamarkou, Tolga Birdal, Papamarkou, Theodore +41 · 16 citations
    Biochemistry, Genetics and Molecular Biology · Computer Science · #Cell Image Analysis Techniques #FOS: Computer and information sciences #Image Retrieval and Classification Techniques #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Topological and Geometric Data Analysis
  11. Graph Neural Networks for temporal graphs: State of the art, open challenges, and opportunities
    2023/02/02 by Antonio Longa, Longa, Antonio, Veronica Lachi +13 · 7 citations
    Computer Science · Environmental Science · #Advanced Graph Neural Networks #Age of Information Optimization #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #Health, Environment, Cognitive Aging #Machine Learning (cs.LG)
  12. Directional Graph Networks
    2020/10/06 by Dominique Beaini, Beaini, Dominique, Saro Passaro +9 · 5 citations
    Computer Science · #Advanced Graph Neural Networks #Computational Geometry (cs.CG) #FOS: Computer and information sciences #Graph Theory and Algorithms #Machine Learning (cs.LG) #Social and Information Networks (cs.SI) #Topological and Geometric Data Analysis
  13. Sheaf Neural Networks with Connection Laplacians
    2022/06/17 by Federico Barbero, Barbero, Federico, Cristian Bodnar +9 · 6 citations
    Computer Science · Engineering · Neuroscience · #Advanced Numerical Analysis Techniques #Algebraic Topology (math.AT) #Brain Tumor Detection and Classification #Differential Geometry (math.DG) #FOS: Computer and information sciences #FOS: Mathematics #Machine Learning (cs.LG) #Neural Networks and Applications
  14. Constraining Variational Inference with Geometric Jensen-Shannon\n Divergence
    2020/06/18 by J. Deasy, Deasy, Jacob, Nikola Simidjievski +3 · 4 citations
    Biochemistry, Genetics and Molecular Biology · Computer Science · #Anomaly Detection Techniques and Applications #Cell Image Analysis Techniques #FOS: Computer and information sciences #Generative Adversarial Networks and Image Synthesis #Machine Learning (cs.LG) #Machine Learning (stat.ML)
  15. Graph Denoising Diffusion for Inverse Protein Folding
    2023/06/29 by Kai Yi, Bingxin Zhou, Yi, Kai +7 · 1 voice · 5 citations
    Biochemistry, Genetics and Molecular Biology · #Artificial Intelligence (cs.AI) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning in Bioinformatics #Protein Structure and Dynamics #Quantitative Methods (q-bio.QM) #RNA and protein synthesis mechanisms
  16. Simplicial Attention Networks
    2022/04/20 by Christopher Wei Jin Goh, Cristian Bodnar, Goh, Christopher Wei Jin +3 · 4 citations
    Computer Science · Materials Science · #Advanced Graph Neural Networks #Computational Drug Discovery Methods #Machine Learning in Materials Science
  17. Do We Need Anisotropic Graph Neural Networks?
    2021/04/03 by Shyam A. Tailor, Felix L. Opolka, Tailor, Shyam A. +5 · 3 citations
    Computer Science · #Advanced Graph Neural Networks #FOS: Computer and information sciences #Machine Learning (cs.LG) #Recommender Systems and Techniques #Stochastic Gradient Optimization Techniques
  18. CIN++: Enhancing Topological Message Passing
    2023/06/06 by Lorenzo Giusti, Giusti, Lorenzo, Teodora Reu +7 · 4 citations
    Engineering · Neuroscience · #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #Functional Brain Connectivity Studies #Machine Learning (cs.LG) #Molecular Communication and Nanonetworks #Neural dynamics and brain function
  19. Neural Algorithmic Reasoning for Combinatorial Optimisation
    2023/05/18 by Dobrik Georgiev, Danilo Numeroso, Georgiev, Dobrik +5 · 4 citations
    Computer Science · Decision Sciences · #Constraint Satisfaction and Optimization #FOS: Computer and information sciences #Machine Learning (cs.LG) #Neural and Evolutionary Computing (cs.NE) #Rough Sets and Fuzzy Logic #Scheduling and Timetabling Solutions
  20. KG4Diagnosis: A Hierarchical Multi-Agent LLM Framework with Knowledge Graph Enhancement for Medical Diagnosis
    2024/12/22 by Kaiwen Zuo, Zuo, Kaiwen, Yirui Jiang +5 · 8 citations
    Biochemistry, Genetics and Molecular Biology · Computer Science · Health Professions · #Artificial Intelligence (cs.AI) #Artificial Intelligence in Healthcare #Biomedical Text Mining and Ontologies #Data Mining Algorithms and Applications #FOS: Computer and information sciences #Machine Learning (cs.LG)
  21. Evaluating representation learning on the protein structure universe
    2024/06/19 by Arian R. Jamasb, Jamasb, Arian R., Alex Morehead +19 · 6 citations
    Biochemistry, Genetics and Molecular Biology · #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Genetics, Bioinformatics, and Biomedical Research #Machine Learning (cs.LG) #Machine Learning in Bioinformatics #Protein Structure and Dynamics
  22. Graph Neural Networks with Adaptive Readouts
    2022/11/09 by David Buterez, Buterez, David, Jon Paul Janet +7 · 3 citations
    Computer Science · Materials Science · #Advanced Graph Neural Networks #Artificial Intelligence (cs.AI) #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science
  23. Graph Foundation Models: A Comprehensive Survey
    2025/05/21 by Zehong Wang, Zheyuan Liu, Wang, Zehong +33 · 9 citations
    Computer Science · #Advanced Graph Neural Networks #Artificial Intelligence (cs.AI) #Distributed and Parallel Computing Systems #FOS: Computer and information sciences #Machine Learning (cs.LG) #Model-Driven Software Engineering Techniques #Social and Information Networks (cs.SI)
  24. DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
    2023/08/14 by Jos Torge, Torge, Jos, Charles Harris +5 · 3 citations
    Biochemistry, Genetics and Molecular Biology · Computer Science · #Biomolecules (q-bio.BM) #Computational Drug Discovery Methods #DNA and Nucleic Acid Chemistry #FOS: Biological sciences #Protein Structure and Dynamics
  25. Debiasing Guidance for Discrete Diffusion with Sequential Monte Carlo
    2025/02/10 by Paul Jeha, Lee, Cheuk Kit, Jeha, Paul +8 · 7 citations
    Mathematics · #Gas Dynamics and Kinetic Theory
  26. A framework for conditional diffusion modelling with applications in motif scaffolding for protein design
    2023/12/14 by Kieran Didi, Didi, Kieran, Francisco Vargas +11 · 3 citations
    Biochemistry, Genetics and Molecular Biology · #Protein Structure and Dynamics #Genomics and Chromatin Dynamics #RNA Research and Splicing
  27. Predicting Patient Outcomes with Graph Representation Learning
    2021/01/11 by Emma Rocheteau, Rocheteau, Emma, Catherine Tong +7 · 2 citations
    Computer Science · Health Professions · #Artificial Intelligence in Healthcare #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Healthcare #Topic Modeling
  28. Joint Diffusion Processes as an Inductive Bias in Sheaf Neural Networks
    2024/07/30 by Ferran Hernandez Caralt, Guillermo Bernárdez Gil, Caralt, Ferran Hernandez +7 · 3 citations
    Computer Science · #Neural Networks and Applications
  29. Latent Graph Inference using Product Manifolds
    2022/11/26 by Haitz Sáez de Ocáriz Borde, Borde, Haitz Sáez de Ocáriz, Anees Kazi +5 · 2 citations
    Computer Science · #Advanced Graph Neural Networks
  30. Dirac-Equation Signal Processing: Physics Boosts Topological Machine Learning
    2024/12/06 by Runyue Wang, Yu Tian, Wang, Runyue +5 · 4 citations
    Computer Science · #Computational Physics and Python Applications #Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Physics and Society (physics.soc-ph) #Quantum Physics (quant-ph) #Social and Information Networks (cs.SI) #Topological and Geometric Data Analysis
  31. ncRNA Classification with Graph Convolutional Networks
    2019/05/16 by Emanuele Rossi, Federico Monti, Rossi, Emanuele +5 · 1 citation
    Biochemistry, Genetics and Molecular Biology · #RNA and protein synthesis mechanisms #Machine Learning in Bioinformatics #RNA modifications and cancer
  32. VideoNavQA: Bridging the Gap between Visual and Embodied Question Answering
    2019/08/14 by Cătălina Cangea, Cangea, Cătălina, Eugene Belilovsky +5 · 1 citation
    Computer Science · #Artificial Intelligence (cs.AI) #Computation and Language (cs.CL) #Computer Vision and Pattern Recognition (cs.CV) #FOS: Computer and information sciences #Human Pose and Action Recognition #Machine Learning (cs.LG) #Multimodal Machine Learning Applications #Video Analysis and Summarization
  33. Arbitrary Scale Super-Resolution for Brain MRI Images
    2020/04/05 by Chuan Tan, Jin Zhu, Tan, Chuan +3 · 1 citation
    Computer Science · Engineering · #Advanced Image Processing Techniques #Advanced Vision and Imaging #Computer Vision and Pattern Recognition (cs.CV) #FOS: Computer and information sciences #FOS: Electrical engineering #Image Processing Techniques and Applications #Image and Video Processing (eess.IV) #Machine Learning (cs.LG) #electronic engineering #information engineering
  34. HyperBERT: Mixing Hypergraph-Aware Layers with Language Models for Node Classification on Text-Attributed Hypergraphs
    2024/02/11 by Adrián Bazaga, Píetro Lió, Bazaga, Adrián +3 · 2 citations
    Computer Science · #Advanced Graph Neural Networks
  35. Neural message passing for joint paratope-epitope prediction
    2021/05/31 by Alice Del Vecchio, Andreea Deac, Del Vecchio, Alice +5 · 1 citation
    Biochemistry, Genetics and Molecular Biology · Medicine · #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Influenza Virus Research Studies #Machine Learning (cs.LG) #Pneumonia and Respiratory Infections #Quantitative Methods (q-bio.QM) #vaccines and immunoinformatics approaches
  36. TABASCO: A Fast, Simplified Model for Molecular Generation with Improved Physical Quality
    2025/07/01 by Carlos Vonessen, Vonessen, Carlos, Charles B. Harris +5 · 4 citations
    Materials Science · Computer Science · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Advanced Graph Neural Networks
  37. Data and Physics Driven Learning Models for Fast MRI -- Fundamentals and Methodologies from CNN, GAN to Attention and Transformers
    2022/04/01 by Jiahao Huang, Yingying Fang, Huang, Jiahao +21 · 1 citation
    Engineering · Medicine · #Advanced X-ray and CT Imaging #Computer Vision and Pattern Recognition (cs.CV) #FOS: Computer and information sciences #FOS: Electrical engineering #FOS: Physical sciences #Image and Video Processing (eess.IV) #Medical Imaging Techniques and Applications #Medical Physics (physics.med-ph) #Radiomics and Machine Learning in Medical Imaging #electronic engineering #information engineering
  38. Improving Antibody Design with Force-Guided Sampling in Diffusion Models
    2024/06/09 by Paulina Kulytė, Francisco Vargas, Kulytė, Paulina +9 · 2 citations
    Biochemistry, Genetics and Molecular Biology · Medicine · #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Monoclonal and Polyclonal Antibodies Research #Protein purification and stability #Quantitative Methods (q-bio.QM) #Viral Infectious Diseases and Gene Expression in Insects
  39. DynDepNet: Learning Time-Varying Dependency Structures from fMRI Data via Dynamic Graph Structure Learning
    2022/09/27 by Alexander B. Campbell, Campbell, Alexander, Antonio G. Zippo +7 · 1 citation
    Computer Science · Environmental Science · Neuroscience · #Advanced Graph Neural Networks #Applications (stat.AP) #FOS: Computer and information sciences #Functional Brain Connectivity Studies #Health, Environment, Cognitive Aging #Machine Learning (cs.LG) #Machine Learning (stat.ML)
  40. FAIRGAME: a Framework for AI Agents Bias Recognition using Game Theory
    2025/04/19 by Alessio Buscemi, Buscemi, Alessio, Daniele Proverbio +9 · 5 citations
    Computer Science · #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #Reinforcement Learning in Robotics
  41. G-Adaptivity: optimised graph-based mesh relocation for finite element methods
    2024/07/05 by James Rowbottom, Georg Maierhofer, Rowbottom, James +13 · 2 citations
    Computer Science · #Contact Mechanics and Variational Inequalities #FOS: Computer and information sciences #FOS: Mathematics #Machine Learning (cs.LG) #Numerical Analysis (math.NA)
  42. Categorical Foundations of Explainable AI: A Unifying Theory
    2023/04/27 by Pietro Barbiero, Barbiero, Pietro, Stefano Fioravanti +9 · 1 citation
    Computer Science · #Artificial Intelligence (cs.AI) #Bayesian Modeling and Causal Inference #Explainable Artificial Intelligence (XAI) #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Statistical and Computational Modeling
  43. Deep Equilibrium Algorithmic Reasoning
    2024/10/19 by Dobrik Georgiev, Georgiev, Dobrik, JJ Wilson +5 · 2 citations
    Computer Science · Engineering · #FOS: Computer and information sciences #Machine Learning (cs.LG) #Reinforcement Learning in Robotics #Scheduling and Optimization Algorithms
  44. Graph Classification Gaussian Processes via Spectral Features
    2023/06/06 by Felix L. Opolka, Opolka, Felix L., Yin-Cong Zhi +5 · 1 citation
    Computer Science · #Advanced Graph Neural Networks #Bayesian Modeling and Causal Inference #Cognitive Science and Mapping #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML)
  45. Factorised Neural Relational Inference for Multi-Interaction Systems
    2019/05/21 by Ezra Webb, Webb, Ezra, Ben Day +5 · 2 citations
    Computer Science · #Topic Modeling #Human Pose and Action Recognition #Generative Adversarial Networks and Image Synthesis
  46. Sheaf HyperNetworks for Personalized Federated Learning
    2024/05/31 by Bao Nguyen, Lorenzo Sani, Nguyen, Bao +7 · 2 citations
    Computer Science · #FOS: Computer and information sciences #Generative Adversarial Networks and Image Synthesis #Machine Learning (cs.LG) #Privacy-Preserving Technologies in Data
  47. Bayesian Binary Search
    2024/10/02 by Vikash Singh, Singh, Vikash, Matthew Khanzadeh +11 · 1 citation
    Computer Science · #Bayesian Modeling and Causal Inference #Data Management and Algorithms #FOS: Computer and information sciences #Machine Learning (cs.LG) #Metaheuristic Optimization Algorithms Research
  48. Hierarchical Planning for Complex Tasks with Knowledge Graph-RAG and Symbolic Verification
    2025/04/06 by Cristina Cornelio, Flavio Petruzzellis, Cornelio, Cristina +3 · 2 citations
    Computer Science · #AI-based Problem Solving and Planning #Multimodal Machine Learning Applications #Artificial Intelligence in Games
  49. Neural Embeddings for Protein Graphs
    2023/06/07 by Francesco Ceccarelli, Ceccarelli, Francesco, Lorenzo Giusti +5 · 1 citation
    Biochemistry, Genetics and Molecular Biology · #Bioinformatics and Genomic Networks #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Bioinformatics #Protein Structure and Dynamics #Quantitative Methods (q-bio.QM)
  50. Graph Convolutional Gaussian Processes For Link Prediction
    2020/02/11 by Felix L. Opolka, Píetro Lió, Opolka, Felix L. +1 · 1 citation
    Computer Science · Physics and Astronomy · Social Sciences · #Advanced Graph Neural Networks #Complex Network Analysis Techniques #FOS: Computer and information sciences #Human Mobility and Location-Based Analysis #Machine Learning (cs.LG) #Machine Learning (stat.ML)
  51. Heavy-tailed denoising score matching
    2021/12/17 by J. Deasy, Deasy, Jacob, Nikola Simidjievski +3 · 1 citation
    Computer Science · Physics and Astronomy · #Generative Adversarial Networks and Image Synthesis #Model Reduction and Neural Networks #Machine Learning in Healthcare
  52. Continuous Neural Algorithmic Planners
    2022/11/29 by Yu He, Petar Veličković, He, Yu +5 · 1 citation
    Computer Science · #Adversarial Robustness in Machine Learning #Artificial Intelligence (cs.AI) #Explainable Artificial Intelligence (XAI) #FOS: Computer and information sciences #Machine Learning (cs.LG) #Reinforcement Learning in Robotics
  53. Explaining Hypergraph Neural Networks: From Local Explanations to Global Concepts
    2024/10/10 by S. C. K. SU, Su, Shiye, Iulia Duta +5 · 1 citation
    Computer Science · #Advanced Graph Neural Networks #Anomaly Detection Techniques and Applications #FOS: Computer and information sciences #Machine Learning (cs.LG) #Neural Networks and Applications
  54. Polynomial Neural Sheaf Diffusion: A Spectral Filtering Approach on Cellular Sheaves
    2025/11/28 by Alessio Borgi, Fabrizio Silvestri, Borgi, Alessio +3 · 1 citation
    Computer Science · Physics and Astronomy · #Advanced Graph Neural Networks #Artificial Intelligence (cs.AI) #Emerging Technologies (cs.ET) #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Model Reduction and Neural Networks #Neural Networks Stability and Synchronization