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Theoretical and Computational Chemistry

Working Paper

Structural Coarse-Graining via Multi-Objective Optimization with Differentiable Simulation

Zhenghao Wu, Tianhang Zhou

Version 2 posted 12 December 2023

269

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Theoretical and Computational Chemistry

Working Paper

de novo generated combinatorial library design

Simon Viet Johansson, Morteza Hagir Chehreghani, Ola Engkvist, Alexander Schliep

Version 1 posted 07 June 2023

429

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Analytical Chemistry

Working Paper

From chemical fingerprints to environmental footprints: Advancing feed production through near-infrared spectroscopy

Maria Cairoli, Anne Ottenbros, Sin Yong Teng, Steef Hanssen, Mark Schoot, Christiaan Kapper, Rosalie van Zelm, Lutgarde Buydens, Mark Huijbregts, Jeroen Jansen

Version 1 posted 28 August 2024

140

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Polymer Science

Working Paper

Reverse engineering of vinyl acetate polymerizations by genetic algorithm-based multi-objective optimization

Jelena Fiosina, Philipp Sievers, Marco Drache, Sabine Beuermann

Version 1 posted 03 June 2024

113

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Theoretical and Computational Chemistry

Working Paper

Avoiding Reward Hacking in Multi-Objective Molecular Design: A Data-Driven Generative Strategy with a Reliable Design Framework

Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, Masateru Ohta, Teruki Honma, Kei Terayama

Version 1 posted 20 June 2024

249

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Materials Science

Working Paper

Evolution-guided Bayesian optimization for constrained multi-objective optimization in self-driving labs

Andre KY Low, Flore Mekki-Berrada, Aleksandr Ostudin, Jiaxun Xie, Eleonore Vissol-Gaudin, Yee-Fun Lim, Abhishek Gupta, Qianxiao Li, Yew Soon Ong, Saif A Khan, Kedar Hippalgaonkar

Version 1 posted 31 August 2023

588

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Polymer Science

Working Paper

Multi-Objective Synthesis Optimization and Kinetics of a Sustainable Terpolymer

Jin Da Tan, Andre KY Low, Shannon RY Thoi, Sze Yu Tan, Wenguang Zhao, Yee-Fun Lim, Qianxiao Li, Saif A Khan, Balamurugan Ramalingam, Kedar Hippalgaonkar

Version 1 posted 02 July 2024

205

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1

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

FlowBO: A Flow Chemistry Bayesian Optimization Framework Benchmarked by Kinetic Models

Guihua Luo, Xilin Yang, Tingting Qi, Qilin Xu, Weike Su, An Su

Version 1 posted 14 February 2023

500

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2

Citations

Organic Chemistry

Review

Emerging Trends in Multi-Objective Optimization of Organic Synthesis Leveraging High-throughput Tools and Machine Learning Methods

Pablo Quijano Velasco, Kedar Hippalgaonkar, Balamurugan Ramalingam

Version 1 posted 04 July 2024

285

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1

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Accelerating Net Zero from the perspective of Optimizing a Carbon Capture and Utilization System

Zhimian Hao, Magda Barecka, Alexei Lapkin

Version 1 posted 22 December 2021

216

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Refine Search

15 results in multi-objective optimization in Keywords: multi-objective optimization

Structural Coarse-Graining via Multi-Objective Optimization with Differentiable Simulation

de novo generated combinatorial library design

From chemical fingerprints to environmental footprints: Advancing feed production through near-infrared spectroscopy

Reverse engineering of vinyl acetate polymerizations by genetic algorithm-based multi-objective optimization

Avoiding Reward Hacking in Multi-Objective Molecular Design: A Data-Driven Generative Strategy with a Reliable Design Framework

Evolution-guided Bayesian optimization for constrained multi-objective optimization in self-driving labs

Multi-Objective Synthesis Optimization and Kinetics of a Sustainable Terpolymer

FlowBO: A Flow Chemistry Bayesian Optimization Framework Benchmarked by Kinetic Models

Emerging Trends in Multi-Objective Optimization of Organic Synthesis Leveraging High-throughput Tools and Machine Learning Methods

Accelerating Net Zero from the perspective of Optimizing a Carbon Capture and Utilization System

15 results in Keywords: multi-objective optimization