Alessandro Tibo

AstraZeneca (Brazil) — Brazil

Computer Science · Physical Sciences

10h-index575citations43works16.82yr avg
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Research Topics

Computational Drug Discovery Methods(14), Machine Learning in Materials Science(9), Protein Structure and Dynamics(5), Innovative Microfluidic and Catalytic Techniques Innovation(5), Machine Learning in Bioinformatics(4)

Publications43 total

A decoupled alignment kernel for peptide membrane permeability predictions
ArXiv.org·2025Open Access
Controllable Molecular Generation with Fine-tuned Flow-matching Model
2025Open Access
Diversity Beats Size Scaling for Chemical Language Models
2025Open Access
Co-folding, the future of docking – prediction of allosteric and orthosteric ligands
Artificial Intelligence in the Life Sciences·2025· 10 citedOpen Access
WEISS: Wasserstein efficient sampling strategy for LLMs in drug design
Machine Learning Science and Technology·2025Open Access
Co-folding, the Future of Docking – Prediction of Allosteric and Orthosteric Ligands
2025Open Access
PepINVENT: generative peptide design beyond natural amino acids
Chemical Science·2025· 20 citedOpen Access
Data-Driven Bayesian Optimization Framework for Rapidly Developing Novel Wideband, Low-Profile Dipole Antenna With 3-D-Printed Technology
IEEE Transactions on Antennas and Propagation·2024· 7 citedOpen Access
Challenge for Deep Learning: Protein Structure Prediction of Ligand-Induced Conformational Changes at Allosteric and Orthosteric Sites
Journal of Chemical Information and Modeling·2024· 13 cited
PepINVENT: Generative peptide design beyond the natural amino acids
arXiv (Cornell University)·2024Open Access
Exhaustive local chemical space exploration using a transformer model
Nature Communications·2024· 21 citedOpen Access
Evaluation of reinforcement learning in transformer-based molecular design
Journal of Cheminformatics·2024· 12 citedOpen Access
Evaluation of Reinforcement Learning inTransformer-based Molecular Design
2024Open Access
SemlaFlow -- Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching
arXiv (Cornell University)·2024· 4 citedOpen Access
Exhaustive local chemical space exploration usinga transformer model
2024· 2 citedOpen Access
Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis
Journal of Chemical Information and Modeling·2024· 22 cited
Evaluation of Reinforcement Learning in Transformer-based Molecular Design
2024· 1 citedOpen Access
Evaluation of Reinforcement Learning inTransformer-based Molecular Design
2024· 1 citedOpen Access
Reinvent 4: Modern AI–driven generative molecule design
Journal of Cheminformatics·2024· 186 citedOpen Access
Sample efficient reinforcement learning with active learning for molecular design
Chemical Science·2024· 37 citedOpen Access
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Frequent Co-authors

Jon Paul Janet(15), Ola Engkvist(13), Jiazhen He(12), Eva Nittinger(10), Paolo Frasconi(9), Christian Tyrchan(7), Werngard Czechtizky(6), Manfred Jaeger(6), Thomas D. Nielsen(5), Antonino Paolo Di Giovanna(4), Ludovico Silvestri(4), Marie Caroline Müllenbroich(4), Irene Costantini(4), Leonardo Sacconi(4), Francesco S. Pavone(4), Anna Letizia Allegra Mascaro(3), Annie M. Westerlund(3), Mikhail Kabeshov(3), Gökçe Geylan(3), Leonardo De Maria(3)