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)

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., 2017)

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; et al. (J. Comput. Aided Mol. Des., 2020)

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)

Golem: An algorithm for robust experiment and process optimization. - Matteo Aldeghi; Florian Häse; Riley J. Hickman; Isaac Tamblyn; Alán Aspuru-Guzik (CoRR, 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., 2021)

Bayesian optimization with known experimental and design constraints for chemistry applications. - Riley J. Hickman; Matteo Aldeghi; Florian Häse; Alán Aspuru-Guzik (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)

A graph representation of molecular ensembles for polymer property prediction. - Matteo Aldeghi; Connor W. Coley (CoRR, 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)

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)

A call for an industry-led initiative to critically assess machine learning for real-world drug discovery. - Cas Wognum; Jeremy R. Ash; Matteo Aldeghi; Raquel Rodríguez-Pérez; Cheng Fang; Alan C. Cheng; Daniel J. Price; Djork-Arné Clevert; Ola Engkvist; W. Patrick Walters (Nat. Mac. Intell., 2024)