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Matteo Aldeghi
ORCID
Publication Activity (10 Years)
Years Active: 2016-2022
Publications (10 Years): 13
Top Topics
Posterior Distribution
Global Optimization
Case Study
Free Energy
Top Venues
CoRR
J. Chem. Inf. Model.
Mach. Learn. Sci. Technol.
J. Comput. Aided Mol. Des.
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Publications
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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)