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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

425

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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

249

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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

457

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2

Citations

Biological and Medicinal Chemistry

Working Paper

Towards uncoding hepatotoxicity of approved drugs through navigation of multiverse and consensus chemical spaces

Edgar López-López, José L. Medina-Franco

Version 1 posted 18 October 2022

145

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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

571

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Biological and Medicinal Chemistry

Review

Multi- and Many-Objective Optimisation: Present and Future in de novo Drug Design

Jaqueline S. Angelo, Isabella A. Guedes, Helio J. C. Barbosa, Laurent E. Dardenne

Version 2 posted 30 August 2023

499

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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

206

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Theoretical and Computational Chemistry

Working Paper

DrugEx v3: Scaffold-Constrained Drug Design with Graph Transformer-based Reinforcement Learning

Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen

Version 1 posted 06 December 2021

1,097

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1

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Cathode Side Transport Phenomena Investigation and Multi-Objective Optimization of a Tapered Parallel Flow Field PEMFC

Mehrdad Ghasabehi, Ali Jabbary, Mehrzad Shams

Version 2 posted 06 May 2022

204

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Theoretical and Computational Chemistry

Working Paper

DrugEx v2: De Novo Design of Drug Molecule by Pareto-based Multi-Objective Reinforcement Learning in Polypharmacology

Xuhan Liu, Kai Ye, Herman Van Vlijmen, Michael T. M. Emmerich, Adriaan P. IJzerman, Gerard van Westen

Version 2 posted 27 April 2021

921

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1

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Refine Search

15 results in Multi-Objective Optimization in Keywords: Multi-Objective Optimization

de novo generated combinatorial library design

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

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

Towards uncoding hepatotoxicity of approved drugs through navigation of multiverse and consensus chemical spaces

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

Multi- and Many-Objective Optimisation: Present and Future in de novo Drug Design

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

DrugEx v3: Scaffold-Constrained Drug Design with Graph Transformer-based Reinforcement Learning

Cathode Side Transport Phenomena Investigation and Multi-Objective Optimization of a Tapered Parallel Flow Field PEMFC

DrugEx v2: De Novo Design of Drug Molecule by Pareto-based Multi-Objective Reinforcement Learning in Polypharmacology

15 results in Keywords: Multi-Objective Optimization