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Theoretical and Computational Chemistry

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

David Peter Kovacs, William McCorkindale, Alpha Lee

416

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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

1,082

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3

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Theoretical and Computational Chemistry

Working Paper

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding

Suzanne Ackloo, Rima Al-awar, Rommie E. Amaro, Cheryl H. Arrowsmith, Hatylas Azevedo, Robert A. Batey, Yoshua Bengio, Ulrich A.K. Betz, Cristian G. Bologa, John D. Chodera, Wendy D. Cornell, Ian Dunham, Gerhard F. Ecker, Kristina Edfeldt, Aled M. Edwards, Michael K. Gilson, Claudia R. Gordijo, Gerhard Hessler, Alexander Hillisch, Anders Hogner, John J. Irwin, Johanna M. Jansen, Daniel Kuhn, Andrew R. Leach, Alpha A. Lee, Uta Lessel, John Moult, Ingo Muegge, Tudor I. Oprea, Benjamin G. Perry, Patrick Riley, Kumar Singh Saikatendu, Vijayaratnam Santhakumar, Matthieu Schapira, Cora Scholten, Matthew H. Todd, Masoud Vedadi, Andrea Volkamer, Timothy M. Willson

2,118

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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

1,392

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4

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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

3,056

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1

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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

1,382

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3

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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

822

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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

417

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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

957

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Energy

Working Paper

Impedance-based forecasting of battery performance amid uneven usage

Penelope Jones, Ulrich Stimming, Alpha Lee

646

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1

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Refine Search

10 results in Alpha Lee in Authors: Alpha Lee

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

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

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding

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

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

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

10 results in Authors: Alpha Lee