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Chemical Engineering and Industrial Chemistry

Working Paper

Adaptive Representation of Molecules and Materials in Bayesian Optimization

Mahyar Rajabi Kochi, Negareh Mahboubi, Aseem Partap Singh Gill, Seyed Mohamad Moosavi

Version 1 posted 15 November 2024

207

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Theoretical and Computational Chemistry

Working Paper

Defect diffusion graph neural networks for materials discovery in high-temperature, clean energy applications

Lauren Way, Catalin Spataru, Reese Jones, Dallas Trinkle, Andrew Rowberg, Joel Varley, Robert Wexler, Christopher Smyth, Tyra Douglas, Sean Bishop, Elliot Fuller, Anthony McDaniel, Stephan Lany, Matthew Witman

Version 1 posted 28 August 2024

333

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Theoretical and Computational Chemistry

Working Paper

Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

Jon Paul Janet, Sahasrajit Ramesh, Chenru Duan, Heather Kulik

Version 1 posted 20 December 2019

867

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Theoretical and Computational Chemistry

Working Paper

Computational Discovery of Promising New n-type Dopable ABX Zintl Thermoelectric Materials

Prashun Gorai, Alex Ganose, Alireza Faghaninia, Anubhav Jain, Vladan Stevanovic

Version 1 posted 07 February 2020

860

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Inorganic Chemistry

Working Paper

Rapid Prediction of Anisotropic Lattice Thermal Conductivity: Application to Layered Materials

Robert McKinney, Prashun Gorai, Eric S. Toberer, Vladan Stevanovic

Version 1 posted 10 December 2018

1,020

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Inorganic Chemistry

Working Paper

Doping by Design: Finding New n-type Dopable ABX4 Zintl Phases for Thermoelectrics

Jiaxing Qu, Vladan Stevanovic, Elif Ertekin, Prashun Gorai

Version 1 posted 24 August 2020

426

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1

Citations

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

Version 2 posted 07 January 2021

2,833

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Theoretical and Computational Chemistry

Working Paper

Can Machine Learning Find Extraordinary Materials?

Steven Kauwe, Jake Graser, Ryan Murdock, Taylor Sparks

Version 1 posted 09 August 2019

1,773

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Inorganic Chemistry

Working Paper

High-throughput Computational Evaluation of Low Symmetry Pd2L4 Cages to Aid in System Design

Andrew Tarzia, James Lewis, Kim Jelfs

Version 1 posted 20 May 2021

334

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Materials Science

Working Paper

An Evolutionary Algorithm for the Discovery of Porous Organic Cages

Enrico Berardo, Lukas Turcani, Marcin Miklitz, Kim Jelfs

Version 1 posted 10 August 2018

671

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Refine Search

43 results in Materials discovery in Keywords: Materials discovery

Adaptive Representation of Molecules and Materials in Bayesian Optimization

Defect diffusion graph neural networks for materials discovery in high-temperature, clean energy applications

Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

Computational Discovery of Promising New n-type Dopable ABX Zintl Thermoelectric Materials

Rapid Prediction of Anisotropic Lattice Thermal Conductivity: Application to Layered Materials

Doping by Design: Finding New n-type Dopable ABX4 Zintl Phases for Thermoelectrics

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

Can Machine Learning Find Extraordinary Materials?

High-throughput Computational Evaluation of Low Symmetry Pd2L4 Cages to Aid in System Design

An Evolutionary Algorithm for the Discovery of Porous Organic Cages

43 results in Keywords: Materials discovery