Search Results for author: Matteo Aldeghi

Found 9 papers, 7 papers with code

Roughness of molecular property landscapes and its impact on modellability

2 code implementations19 Jul 2022 Matteo Aldeghi, David E. Graff, Nathan Frey, Joseph A. Morrone, Edward O. Pyzer-Knapp, Kirk E. Jordan, Connor W. Coley

In molecular discovery and drug design, structure-property relationships and activity landscapes are often qualitatively or quantitatively analyzed to guide the navigation of chemical space.

regression

A graph representation of molecular ensembles for polymer property prediction

1 code implementation17 May 2022 Matteo Aldeghi, Connor W. Coley

While doing so, we built a dataset of simulated electron affinity and ionization potential values for >40k polymers with varying monomer composition, stoichiometry, and chain architecture, which may be used in the development of other tailored machine learning approaches.

BIG-bench Machine Learning

Self-focusing virtual screening with active design space pruning

2 code implementations3 May 2022 David E. Graff, Matteo Aldeghi, Joseph A. Morrone, Kirk E. Jordan, Edward O. Pyzer-Knapp, Connor W. Coley

In this study, we propose an extension to the framework of model-guided optimization that mitigates inferences costs using a technique we refer to as design space pruning (DSP), which irreversibly removes poor-performing candidates from consideration.

On scientific understanding with artificial intelligence

no code implementations4 Apr 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

Imagine an oracle that correctly predicts the outcome of every particle physics experiment, the products of every chemical reaction, or the function of every protein.

Philosophy

Bayesian optimization with known experimental and design constraints for chemistry applications

1 code implementation29 Mar 2022 Riley J. Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik

The tools developed constitute a simple, yet versatile strategy to enable model-based optimization with known experimental constraints, contributing to its applicability as a core component of autonomous platforms for scientific discovery.

Golem: An algorithm for robust experiment and process optimization

1 code implementation5 Mar 2021 Matteo Aldeghi, Florian Häse, Riley J. Hickman, Isaac Tamblyn, Alán Aspuru-Guzik

Design of experiment and optimization algorithms are often adopted to solve these tasks efficiently.

Assigning Confidence to Molecular Property Prediction

1 code implementation23 Feb 2021 AkshatKumar Nigam, Robert Pollice, Matthew F. D. Hurley, Riley J. Hickman, Matteo Aldeghi, Naruki Yoshikawa, Seyone Chithrananda, Vincent A. Voelz, Alán Aspuru-Guzik

Introduction: Computational modeling has rapidly advanced over the last decades, especially to predict molecular properties for chemistry, material science and drug design.

Molecular Docking Molecular Property Prediction

Olympus: a benchmarking framework for noisy optimization and experiment planning

1 code implementation8 Oct 2020 Florian Häse, Matteo Aldeghi, Riley J. Hickman, Loïc M. Roch, Melodie Christensen, Elena Liles, Jason E. Hein, Alán Aspuru-Guzik

Experiment planning strategies based on off-the-shelf optimization algorithms can be employed in fully autonomous research platforms to achieve desired experimentation goals with the minimum number of trials.

Probabilistic Deep Learning

Gryffin: An algorithm for Bayesian optimization of categorical variables informed by expert knowledge

no code implementations26 Mar 2020 Florian Häse, Matteo Aldeghi, Riley J. Hickman, Loïc M. Roch, Alán Aspuru-Guzik

Leveraging domain knowledge in the form of physicochemical descriptors, Gryffin can significantly accelerate the search for promising molecules and materials.

Density Estimation

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