Matteo Aldeghi

University of Toronto — Canada

Computer Science · Physical Sciences

27h-index4.9kcitations73works8.22yr avg
OpenAlex↗ORCID↗Google Scholar↗Lab page↗

Accepting Students?

No reports yet. Know if this professor is taking students?

Research Topics

Computational Drug Discovery Methods(35), Machine Learning in Materials Science(19), Protein Structure and Dynamics(17), Protein Degradation and Inhibitors(10), Chemical Synthesis and Analysis(9)

Publications73 total

Self-Focusing Virtual Screening with Active Design Space Pruning
Journal of Chemical Information and Modeling·2022· 31 cited
Roughness of molecular property landscapes and its impact on modellability
arXiv (Cornell University)·2022· 1 citedOpen Access
Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables
Research Square (Research Square)·2022· 12 citedOpen Access
Self-focusing virtual screening with active design space pruning
arXiv (Cornell University)·2022· 6 citedOpen Access
Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables
2022· 6 citedOpen Access
On scientific understanding with artificial intelligence
arXiv (Cornell University)·2022· 13 citedOpen Access
Bayesian optimization with known experimental and design constraints for chemistry applications
arXiv (Cornell University)·2022· 7 citedOpen Access
Bayesian optimization with known experimental and design constraints for chemistry applications
Digital Discovery·2022· 82 citedOpen Access
A graph representation of molecular ensembles for polymer property prediction
Chemical Science·2022· 1 citedOpen Access
A focus on simulation and machine learning as complementary tools for chemical space navigation
Chemical Science·2022· 9 citedOpen Access
Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design
2021Open Access
Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design
2021· 1 citedOpen Access
Self‐Driving Platform for Metal Nanoparticle Synthesis: Combining Microfluidics and Machine Learning
Advanced Functional Materials·2021· 124 cited
Machine Learning Predictions of Drug Release from Polymeric Long Acting Injectables
2021· 3 citedOpen Access
Machine Learning Predictions of Drug Release from Polymeric Long Acting Injectables
2021· 2 citedOpen Access
Nanoparticle synthesis assisted by machine learning
Nature Reviews Materials·2021· 476 cited
Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design
2021· 7 citedOpen Access
Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design
2021· 19 citedOpen Access
Assigning confidence to molecular property prediction
Expert Opinion on Drug Discovery·2021· 4 citedOpen Access
Machine learning directed drug formulation development
Advanced Drug Delivery Reviews·2021· 271 cited
← Previouspage 2 of 4Next →

Frequent Co-authors

Alán Aspuru‐Guzik(13), Bert L. de Groot(13), Riley J. Hickman(11), Vytautas Gapsys(11), Alexander Heifetz(9), Philip C. Biggin(9), Florian Häse(8), Pauric Bannigan(6), Zeqing Bao(6), Christine Allen(6), Mike J. Bodkin(6), Stefan Knapp(5), David L. Mobley(5), Dmitri G. Fedorov(5), Michael J. Bodkin(4), Yuriy Khalak(4), Ewa I. Chudyk(4), Connor W. Coley(4), Iñaki Morao(4), Tim James(4)