Search

Physical Chemistry

Working Paper

Machine Learning-Based Model Selection and Parameter Estimation from Kinetic Data of Complex First-Order Reaction Systems

László Zimányi, Áron Sipos, Ferenc Sarlós, Rita Nagypál, Géza Groma

Version 1 posted 24 December 2020

447

Downloads

Theoretical and Computational Chemistry

Working Paper

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation

Lucian Chan, Geoffrey Hutchison, Garrett Morris

Version 1 posted 02 August 2019

595

Downloads

Theoretical and Computational Chemistry

Working Paper

MEMES: Machine learning framework for Enhanced MolEcular Screening

Sarvesh Mehta, Siddhartha Laghuvarapu, Yashaswi Pathak, Aaftaab Sethi, Mallika Alvala, U. Deva Priyakumar

Version 2 posted 15 July 2021

883

Downloads

Organometallic Chemistry

Working Paper

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alan Aspuru-Guzik, David Balcells

Version 1 posted 27 November 2019

1,601

Downloads

Materials Science

Working Paper

Materials Science Optimization Benchmark Dataset for High-dimensional, Multi-objective, Multi-fidelity Optimization of CrabNet Hyperparameters

Sterling G. Baird, Jeet N. Parikh, Taylor D. Sparks

Version 1 posted 07 March 2023

174

Downloads

Materials Chemistry

Working Paper

Hybrid Computational-Experimental Data-Driven Design of Self-Assembling Pi-Conjugated Peptides

Kirill Shmilovich, Sayak Panda, Anna Stouffer, John Tovar, Andrew Ferguson

Version 1 posted 10 August 2021

539

Downloads

Theoretical and Computational Chemistry

Working Paper

NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering

Yifan Wang, Tai-Ying Chen, Dionisios Vlachos

Version 1 posted 04 June 2021

1,255

Downloads

Materials Science

Working Paper

Machine Learning and High-Throughput Robust Design of P3HT-CNT Composite Thin Films for High Electrical Conductivity

Daniil Bash, Yongqiang Cai, Chellappan Vijila, Swee Liang Wong, Yang Xu, Pawan Kumar, Jin Da Tan, Anas Abutaha, Jayce Jian Wei Cheng, Yee Fun Lim, Isaac Parker Siyu Tian, Zekun Ren, Wai Kuan Wong, Flore Mekki-Berrada, Jatin Nitin Kumar, Saif Khan, Qianxiao Li, Tonio Buonassisi, Kedar Hippalgaonkar

Version 1 posted 23 November 2020

345

Downloads

Materials Science

Working Paper

Autonomous retrosynthesis of nanoscale structures via spectral shape matching

Kiran Vaddi, Huat Thart Chiang, Lilo D Pozzo

Version 1 posted 30 March 2022

274

Downloads

Theoretical and Computational Chemistry

Working Paper

Two-Step Machine Learning Enables Optimized Nanoparticle Synthesis

Flore Mekki-Berrada, Zekun Ren, Tan Huang, Wai Kuan Wong, Fang Zheng, Jiaxun Xie, Isaac Parker Siyu Tian, Senthilnath Jayavelu, Zackaria Mahfoud, Daniil Bash, Kedar Hippalgaonkar, Saif Khan, Tonio Buonassisi, Qianxiao Li, Xiaonan Wang

Version 1 posted 21 July 2020

694

Downloads

1

Citations

Refine Search

43 results in Bayesian Optimization in Keywords: Bayesian Optimization

Machine Learning-Based Model Selection and Parameter Estimation from Kinetic Data of Complex First-Order Reaction Systems

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation​

MEMES: Machine learning framework for Enhanced MolEcular Screening

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Materials Science Optimization Benchmark Dataset for High-dimensional, Multi-objective, Multi-fidelity Optimization of CrabNet Hyperparameters

Hybrid Computational-Experimental Data-Driven Design of Self-Assembling Pi-Conjugated Peptides

NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering

Machine Learning and High-Throughput Robust Design of P3HT-CNT Composite Thin Films for High Electrical Conductivity

Autonomous retrosynthesis of nanoscale structures via spectral shape matching

Two-Step Machine Learning Enables Optimized Nanoparticle Synthesis

43 results in Keywords: Bayesian Optimization

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation