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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

1,519

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1

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Polymer Science

Working Paper

A Recommender System for Inverse Design of Polycarbonates and Polyesters

Nathaniel Park, Dmitry Yu. Zubarev, James L. Hedrick, Vivien Kiyek, Christiaan Corbet, Simon Lottier

Version 2 posted 03 August 2020

634

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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

1,339

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Chemical Engineering and Industrial Chemistry

Working Paper

Inverse design of metal-organic frameworks for direct air capture of CO2 via deep reinforcement learning

Hyunsoo Park, Sauradeep Majumdar, Xiaoqi Zhang, Jihan Kim, Berend Smit

Version 2 posted 25 April 2023

1,388

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Materials Chemistry

Working Paper

Guided Diffusion for Inverse Molecular Design

Tomer Weiss, Luca Cosmo, Eduardo Mayo Yanes, Sabyasachi Chakraborty, Alex M. Bronstein, Renana Gershoni-Poranne

Version 1 posted 05 April 2023

3,106

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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

1,031

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Analytical Chemistry

Working Paper

Inverse Designed Plasmonic Metasurface with ppb Optical Hydrogen Detection

Ferry Anggoro Ardy Nugroho, Ping Bai, Iwan Darmadi, Gabriel W. Castellanos, Joachim Fritzsche, Christoph Langhammer, Jaime Gómez Rivas, Andrea Baldi

Version 1 posted 23 March 2022

519

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1

Citations

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

907

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Theoretical and Computational Chemistry

Working Paper

MACAW: an accessible tool for molecular embedding and inverse molecular design

Vincent Blay, Tijana Radivojevic, Jonathan E. Allen, Corey M. Hudson, Hector Garcia-Martin

Version 1 posted 09 March 2022

453

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Materials Science

Working Paper

Encoding Hierarchical 3D Architecture through Inverse Design of Programmable Bonds

Jason S. Kahn, Brian Minevich, Aaron Michelson, Hamed Emamy, Kim Kisslinger, Shuting Xiang, Sanat K. Kumar, Oleg Gang

Version 1 posted 28 September 2022

898

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Refine Search

20 results in inverse design in Keywords: inverse design

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

A Recommender System for Inverse Design of Polycarbonates and Polyesters

Spectral Deep Learning for Prediction and Prospective Validation of Functional Groups

Inverse design of metal-organic frameworks for direct air capture of CO2 via deep reinforcement learning

Guided Diffusion for Inverse Molecular Design

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

Inverse Designed Plasmonic Metasurface with ppb Optical Hydrogen Detection

Machine Learning Enables Polymer Cloud-Point Engineering via Inverse Design

MACAW: an accessible tool for molecular embedding and inverse molecular design

Encoding Hierarchical 3D Architecture through Inverse Design of Programmable Bonds

20 results in Keywords: inverse design