Search

Theoretical and Computational Chemistry

Working Paper

Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design

Ryan-Rhys Griffiths, Philippe Schwaller, Alpha Lee

Version 1 posted 21 November 2018

1,426

Downloads

3

Citations

Theoretical and Computational Chemistry

Working Paper

Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction

Philippe Schwaller, Teodoro Laino, Theophile Gaudin, Peter Bolgar, Costas Bekas, Alpha A. Lee

Version 2 posted 30 May 2019

3,364

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

The Photoswitch Dataset: A Molecular Machine Learning Benchmark for the Advancement of Synthetic Chemistry

Aditya Raymond Thawani, Ryan-Rhys Griffiths, Arian Jamasb, Anthony Bourached, Penelope Jones, William McCorkindale, Alexander Aldrick, Alpha Lee

Version 1 posted 06 July 2020

1,458

Downloads

3

Citations

Theoretical and Computational Chemistry

Working Paper

Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias

David Peter Kovacs, William McCorkindale, Alpha Lee

Version 1 posted 08 October 2020

519

Downloads

Biological and Medicinal Chemistry

Working Paper

Open Science Discovery of Oral Non-Covalent SARS-CoV-2 Main Protease Inhibitors

The COVID Moonshot Consortium, John Chodera, Alpha Lee, Nir London, Frank von Delft

Version 2 posted 19 October 2021

2,452

Downloads

4

Citations

Organic Chemistry

Working Paper

Deconvoluting Low Yield from Weak Potency in Direct-to-Biology Workflows with Machine Learning

William McCorkindale, Mihajlo Filep, Nir London, Alpha A. Lee, Emma King-Smith

Version 2 posted 09 February 2024

442

Downloads

Organic Chemistry

Working Paper

Probing the Chemical "Reactome" with High Throughput Experimentation Data

Emma King-Smith, Simon Berritt, Louise Bernier, Xinjun Hou, Jacquelyn Klug-McLeod, Jason Mustakis, Neal Sach, Joseph Tucker, Qingyi Yang, Roger Howard, Alpha Lee

Version 2 posted 06 September 2023

1,339

Downloads

1

Citations

Organic Chemistry

Working Paper

Predictive Minisci and P450 Late Stage Functionalization with Transfer Learning

Emma King-Smith, Felix A. Faber, Usa Reilly, Anton V. Sinitskiy, Qingyi Yang, Bo Liu, Dennis Hyek, Alpha A. Lee

Version 3 posted 06 September 2023

1,167

Downloads

Theoretical and Computational Chemistry

Working Paper

CoPriNet: Graph Neural Networks provide accurate and rapid compound price prediction for molecule prioritisation.

Ruben Sanchez-Garcia, Dávid Havasi, Gergely Takács, Matthew C. Robinson, Alpha Lee, Frank von Delft, Charlotte M. Deane

Version 6 posted 31 October 2022

1,215

Downloads

Energy

Working Paper

Impedance-based forecasting of battery performance amid uneven usage

Penelope Jones, Ulrich Stimming, Alpha Lee

Version 1 posted 23 November 2021

845

Downloads

2

Citations

Refine Search

12 results in Alpha A. Lee in Authors: Alpha A. Lee

Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design

Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction

The Photoswitch Dataset: A Molecular Machine Learning Benchmark for the Advancement of Synthetic Chemistry

Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias

Open Science Discovery of Oral Non-Covalent SARS-CoV-2 Main Protease Inhibitors

Deconvoluting Low Yield from Weak Potency in Direct-to-Biology Workflows with Machine Learning

Probing the Chemical "Reactome" with High Throughput Experimentation Data

Predictive Minisci and P450 Late Stage Functionalization with Transfer Learning

CoPriNet: Graph Neural Networks provide accurate and rapid compound price prediction for molecule prioritisation.

Impedance-based forecasting of battery performance amid uneven usage

12 results in Authors: Alpha A. Lee