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Theoretical and Computational Chemistry

Working Paper

Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

Benjamin Sanchez-Lengeling, Carlos Outeiral, Gabriel L. Guimaraes, Alan Aspuru-Guzik

Version 3 posted 17 August 2017

11,496

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71

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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

Version 2 posted 25 August 2020

5,751

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Inorganic Chemistry

Working Paper

Machine Learning Enables Polymer Cloud-Point Engineering via Inverse Design

Jatin Kumar, Qianxiao Li, Karen Y.T. Tang, Tonio Buonassisi, Anibal L. Gonzalez-Oyarce, Jun Ye

Version 1 posted 28 December 2018

923

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Theoretical and Computational Chemistry

Working Paper

Inverse design of self-assembling Frank-Kasper phases and insights into emergent quasicrystals

Beth Lindquist, Ryan Jadrich, William Pineros, Thomas Truskett

Version 1 posted 05 December 2017

1,564

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1

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Theoretical and Computational Chemistry

Working Paper

Deep Learning Enabled Inorganic Material Generator

Yashaswi Pathak, Karandeep Singh Juneja, Girish Varma, Masahiro Ehara, U. Deva Priyakumar

Version 1 posted 18 May 2020

1,788

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Chemical Engineering and Industrial Chemistry

Working Paper

Topology optimization of porous electrodes for electrochemical flow reactors using the finite element method and triply periodic minimal surfaces

Mojtaba Barzegari, Antoni Forner-Cuenca

Version 1 posted 21 October 2024

131

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Theoretical and Computational Chemistry

Working Paper

Spectral Deep Learning for Prediction and Prospective Validation of Functional Groups

Jonathan Fine, Anand Rasjashekar, Krupal P. Jethava, Gaurav Chopra

Version 2 posted 24 January 2020

1,408

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Theoretical and Computational Chemistry

Working Paper

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

Manan Goel, Shampa Raghunathan, Siddhartha Laghuvarapu, U. Deva Priyakumar

Version 1 posted 27 July 2021

1,142

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Theoretical and Computational Chemistry

Working Paper

OM-DIFF: INVERSE-DESIGN OF ORGANOMETALLIC CATALYSTS WITH GUIDED EQUIVARIANT DENOISING DIFFUSION

François Cornet, Bardi Benediktsson, Bjarke Hastrup, Mikkel N. Schmidt, Arghya Bhowmik

Version 1 posted 28 March 2024

523

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Catalysis

Working Paper

A Genetic Optimization Strategy with Generality in Asymmetric Organocatalysis as Primary Target

Simone Gallarati, Puck van Gerwen, Ruben Laplaza, Lucien Brey, Alexander Makaveev, Clemence Corminboeuf

Version 1 posted 17 November 2023

474

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23 results in Inverse Design in Keywords: Inverse Design

Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

Inverse Design of Nanoporous Crystalline Reticular Materials with Deep Generative Models

Machine Learning Enables Polymer Cloud-Point Engineering via Inverse Design

Inverse design of self-assembling Frank-Kasper phases and insights into emergent quasicrystals

Deep Learning Enabled Inorganic Material Generator

Topology optimization of porous electrodes for electrochemical flow reactors using the finite element method and triply periodic minimal surfaces

Spectral Deep Learning for Prediction and Prospective Validation of Functional Groups

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

OM-DIFF: INVERSE-DESIGN OF ORGANOMETALLIC CATALYSTS WITH GUIDED EQUIVARIANT DENOISING DIFFUSION

A Genetic Optimization Strategy with Generality in Asymmetric Organocatalysis as Primary Target

23 results in Keywords: Inverse Design