Matteo Aldeghi

According to our database, Matteo Aldeghi authored at least 11 papers between 2016 and 2022.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2022

Self-Focusing Virtual Screening with Active Design Space Pruning.

David E. Graff, Matteo Aldeghi, Joseph A. Morrone, Kirk E. Jordan, Edward O. Pyzer-Knapp, Connor W. Coley

J. Chem. Inf. Model., 2022

Roughness of Molecular Property Landscapes and Its Impact on Modellability.

Matteo Aldeghi, David E. Graff, Nathan C. Frey, Joseph A. Morrone, Edward O. Pyzer-Knapp, Kirk E. Jordan, Connor W. Coley

J. Chem. Inf. Model., 2022

A graph representation of molecular ensembles for polymer property prediction.

Matteo Aldeghi, Connor W. Coley

CoRR, 2022

On scientific understanding with artificial intelligence.

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

CoRR, 2022

Bayesian optimization with known experimental and design constraints for chemistry applications.

Riley J. Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik

CoRR, 2022

2021

Olympus: a benchmarking framework for noisy optimization and experiment planning.

Florian Häse, Matteo Aldeghi, Riley J. Hickman, Loïc M. Roch, Melodie Christensen, Elena Liles, Jason E. Hein, Alán Aspuru-Guzik

Mach. Learn. Sci. Technol., September, 2021

Golem: An algorithm for robust experiment and process optimization.

Matteo Aldeghi, Florian Häse, Riley J. Hickman, Isaac Tamblyn, Alán Aspuru-Guzik

CoRR, 2021

Assigning Confidence to Molecular Property Prediction.

AkshatKumar Nigam, Robert Pollice, Matthew F. D. Hurley, Riley J. Hickman, Matteo Aldeghi, Naruki Yoshikawa, Seyone Chithrananda, Vincent A. Voelz, Alán Aspuru-Guzik

CoRR, 2021

2020

The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.

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

J. Comput. Aided Mol. Des., 2020

2017

Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study.

Matteo Aldeghi, Michael J. Bodkin, Stefan Knapp, Philip C. Biggin

J. Chem. Inf. Model., September, 2017

2016

The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions.

Alexander Heifetz, Ewa I. Chudyk, Laura Gleave, Matteo Aldeghi, Vadim Cherezov, Dmitri G. Fedorov, Philip C. Biggin, Michael J. Bodkin

J. Chem. Inf. Model., 2016