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Physical Chemistry

Working Paper

Graph to Activation Energy Models Easily Reach Irreducible Errors but Show Limited Transferability

Sai Mahit Vadaddi, Qiyuan Zhao, Brett M Savoie

Version 1 posted 01 November 2023

330

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2

Citations

Polymer Science

Working Paper

Top-Down Coarse-Grained Framework for Characterizing Mixed Conducting Polymers

Aditi Khot, Brett Savoie

Version 1 posted 01 February 2021

341

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Theoretical and Computational Chemistry

Working Paper

Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force-Fields

bumjoon seo, Zih-Yu Lin, Qiyuan Zhao, Michael Webb, Brett Savoie

Version 1 posted 05 May 2021

652

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Theoretical and Computational Chemistry

Working Paper

Interfacial Electron Transfer and Ion Solvation in the Solid Electrolyte Interphase

Jeongmin Kim, Brett Savoie, Thomas Miller

Version 1 posted 22 December 2020

474

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Physical Chemistry

Working Paper

Thermally Accessible Prebiotic Pathways for Forming RNA and Protein Precursors

Qiyuan Zhao, Sanjay Garimella, Brett Savoie

Version 1 posted 18 October 2022

185

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Analytical Chemistry

Working Paper

Machine Learning Models Capable of Chemical Deduction for Identifying Reaction Products

Tianfan Jin, Qiyuan Zhao, Andrew B Schofield, Brett Matthew Savoie

Version 1 posted 14 June 2023

580

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2

Citations

Theoretical and Computational Chemistry

Working Paper

∆-Learning for Coarse-Grained Potentials

Aditi Khot, Brett Savoie

Version 1 posted 27 March 2023

513

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Theoretical and Computational Chemistry

Working Paper

Actively Searching: Inverse Design of Novel Molecules with Simultaneously Optimized Properties

Nicolae C. Iovanac, Robert MacKnight, Brett Savoie

Version 1 posted 24 May 2021

492

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Organic Chemistry

Working Paper

Deep Reaction Network Exploration of Glucose Pyrolysis

Qiyuan Zhao, Brett Savoie

Version 1 posted 08 March 2023

301

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1

Citations

Theoretical and Computational Chemistry

Working Paper

More and Faster: Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks

Qiyuan Zhao, Brett Savoie

Version 1 posted 12 October 2020

1,292

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21 results in Brett Savoie in Authors: Brett Savoie

Graph to Activation Energy Models Easily Reach Irreducible Errors but Show Limited Transferability

Top-Down Coarse-Grained Framework for Characterizing Mixed Conducting Polymers

Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force-Fields

Interfacial Electron Transfer and Ion Solvation in the Solid Electrolyte Interphase

Thermally Accessible Prebiotic Pathways for Forming RNA and Protein Precursors

Machine Learning Models Capable of Chemical Deduction for Identifying Reaction Products

∆-Learning for Coarse-Grained Potentials

Actively Searching: Inverse Design of Novel Molecules with Simultaneously Optimized Properties

Deep Reaction Network Exploration of Glucose Pyrolysis

More and Faster: Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks

21 results in Authors: Brett Savoie