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Data-science driven autonomous process optimization

Melodie Christensen, Lars Yunker, Folarin Adedeji, Florian Häse, Loic Roch, Tobias Gensch, Gabriel dos Passos Gomes, Tara Zepel, Matthew Sigman, Alan Aspuru-Guzik, Jason Hein

2,240

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4

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Theoretical and Computational Chemistry

Working Paper

Inverse Design of Nanoporous Crystalline Reticular Materials with Deep Generative Models

Zhenpeng Yao, Benjamin Sanchez-Lengeling, N. Scott Bobbitt, Benjamin J. Bucior, Sai Govind Hari Kumar, Sean P. Collins, Thomas Burns, Tom K. Woo, Omar Farha, Randall Q. Snurr, Alan Aspuru-Guzik

4,888

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Theoretical and Computational Chemistry

Working Paper

The Matter Simulation (R)evolution

Alan Aspuru-Guzik, Roland Lindh, Markus Reiher

1,617

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Theoretical and Computational Chemistry

Working Paper

Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

AkshatKumar Nigam, Robert Pollice, Mario Krenn, Gabriel dos Passos Gomes, Alan Aspuru-Guzik

2,496

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Theoretical and Computational Chemistry

Working Paper

Automatic discovery of chemical reactions using imposed activation

Cyrille Lavigne, Gabriel dos Passos Gomes, Robert Pollice, Alan Aspuru-Guzik

1,872

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Chimera: Enabling Hierarchy Based Multi-Objective Optimization for Self-Driving Laboratories

Florian Häse, Loic Roch, Alan Aspuru-Guzik

1,256

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Materials Science

Working Paper

Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet States and Appreciable Fluorescence Rates

Robert Pollice, Pascal Friederich, Cyrille Lavigne, Gabriel dos Passos Gomes, Alan Aspuru-Guzik

1,887

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2

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Polymer Science

Working Paper

Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables

Pauric Bannigan, Zeqing Bao, Riley Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik, Christine Allen

1,571

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1

Citations

Organic Chemistry

Working Paper

A borindolizine platform for the design of fluorophores with tunable emissions

Andrei Yudin, Chirag Apte, Nicholas Heller, Adam Marr, Kjell Jorner, Alan Aspuru-Guzik

623

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Polymer Science

Working Paper

Augmenting Polymer Datasets by Iterative Rearrangement

Stanley Lo, Martin Seifrid, Théophile Gaudin, Alán Aspuru-Guzik

432

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Refine Search

45 results in Alan Aspuru-Guzik in Authors: Alan Aspuru-Guzik

Data-science driven autonomous process optimization

Inverse Design of Nanoporous Crystalline Reticular Materials with Deep Generative Models

The Matter Simulation (R)evolution

Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

Automatic discovery of chemical reactions using imposed activation

Chimera: Enabling Hierarchy Based Multi-Objective Optimization for Self-Driving Laboratories

Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet States and Appreciable Fluorescence Rates

Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables

A borindolizine platform for the design of fluorophores with tunable emissions

Augmenting Polymer Datasets by Iterative Rearrangement

45 results in Authors: Alan Aspuru-Guzik