NeurIPS · 2024Conditional Diffusion for Molecular Graph Generation
D. Rigoni, A. Sperduti, et al.
A score-based framework that conditions on target physicochemical properties for de novo molecule design.
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Publications & Talks
Selected scientific publications, conference contributions, and invited talks. The cards below are placeholders ready to be replaced with the full bibliography.
NeurIPS · 2024
ICML Workshop · 2024Knowledge Graph Extraction from Scientific Literature
D. Rigoni, M. Fabris, N. Navarin
An end-to-end pipeline that distills entities and relations from unstructured biomedical text.
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AAAI · 2023Hierarchical VAEs for Constrained Graph Synthesis
D. Rigoni, N. Navarin, A. Sperduti
Variational architecture enforcing chemical validity constraints during generation.
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ECML-PKDD · 2023Graph Neural Networks for Drug-Target Interaction
D. Rigoni, et al.
Message-passing models that improve interaction prediction across heterogeneous biomedical graphs.
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Journal of Chemical Information · 2022Attention Mechanisms in Molecular Property Prediction
D. Rigoni, S. Bonechi, A. Sperduti
Comparative study of attention variants on QM9 and ZINC benchmarks.
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Invited Talk · UniPD · 2022From Words to Molecules: Generative AI for Discovery
Public seminar series
An accessible overview of how modern generative models are reshaping drug discovery.
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