Matteo Aldeghi

Publication Activity (10 Years)

Years Active: 2016-2022
Publications (10 Years): 13

Top Topics

Posterior Distribution

Global Optimization

Top Venues

J. Chem. Inf. Model.

Mach. Learn. Sci. Technol.

J. Comput. Aided Mol. Des.

Publications

David E. Graff, Matteo Aldeghi, Joseph A. Morrone, Kirk E. Jordan, Edward O. Pyzer-Knapp, Connor W. Coley
Self-focusing virtual screening with active design space pruning. CoRR (2022)
Riley J. Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik
Bayesian optimization with known experimental and design constraints for chemistry applications. CoRR (2022)
David E. Graff, Matteo Aldeghi, Joseph A. Morrone, Kirk E. Jordan, Edward O. Pyzer-Knapp, Connor W. Coley
Self-Focusing Virtual Screening with Active Design Space Pruning. J. Chem. Inf. Model. 62 (16) (2022)
Mario Krenn, Robert Pollice, Si Yue Guo, Matteo Aldeghi, Alba Cervera-Lierta, Pascal Friederich, Gabriel dos Passos Gomes, Florian Häse, Adrian Jinich, AkshatKumar Nigam, Zhenpeng Yao, Alán Aspuru-Guzik
On scientific understanding with artificial intelligence. CoRR (2022)
Matteo Aldeghi, Connor W. Coley
A graph representation of molecular ensembles for polymer property prediction. CoRR (2022)
Matteo Aldeghi, David E. Graff, Nathan C. Frey, Joseph A. Morrone, Edward O. Pyzer-Knapp, Kirk E. Jordan, Connor W. Coley
Roughness of Molecular Property Landscapes and Its Impact on Modellability. J. Chem. Inf. Model. 62 (19) (2022)
Florian Häse, Matteo Aldeghi, Riley J. Hickman, Loïc M. Roch, Melodie Christensen, Elena Liles, Jason E. Hein, Alán Aspuru-Guzik
Olympus: a benchmarking framework for noisy optimization and experiment planning. Mach. Learn. Sci. Technol. 2 (3) (2021)
AkshatKumar Nigam, Robert Pollice, Matthew F. D. Hurley, Riley J. Hickman, Matteo Aldeghi, Naruki Yoshikawa, Seyone Chithrananda, Vincent A. Voelz, Alán Aspuru-Guzik
Assigning Confidence to Molecular Property Prediction. CoRR (2021)
Matteo Aldeghi, Florian Häse, Riley J. Hickman, Isaac Tamblyn, Alán Aspuru-Guzik
Golem: An algorithm for robust experiment and process optimization. CoRR (2021)
Andrea Rizzi, Travis Jensen, David R. Slochower, Matteo Aldeghi, Vytautas Gapsys, Dimitris Ntekoumes, Stefano Bosisio, Michail Papadourakis, Niel M. Henriksen, Bert L. de Groot, Zoe Cournia, Alex Dickson, Julien Michel, Michael K. Gilson, Michael R. Shirts, David L. Mobley, John D. Chodera
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations. J. Comput. Aided Mol. Des. 34 (5) (2020)
Florian Häse, Matteo Aldeghi, Riley J. Hickman, Loïc M. Roch, Melodie Christensen, Elena Liles, Jason E. Hein, Alán Aspuru-Guzik
Olympus: a benchmarking framework for noisy optimization and experiment planning. CoRR (2020)
Matteo Aldeghi, Michael J. Bodkin, Stefan Knapp, Philip C. Biggin
Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study. J. Chem. Inf. Model. 57 (9) (2017)
Alexander Heifetz, Ewa I. Chudyk, Laura Gleave, Matteo Aldeghi, Vadim Cherezov, Dmitri G. Fedorov, Philip C. Biggin, Michael J. Bodkin
The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions. J. Chem. Inf. Model. 56 (1) (2016)