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5 results in Authors: Alan Cheng

Biological and Medicinal Chemistry

Practically significant method comparison protocols for machine learning in small molecule drug discovery.

Jeremy R. Ash, Cas Wognum, Raquel Rodríguez-Pérez, Matteo Aldeghi, Alan C. Cheng, Djork-Arné Clevert, Ola Engkvist, Cheng Fang, Daniel J. Price, Jacqueline M. Hughes-Oliver, W. Patrick Walters

Version 2 posted 07 November 2024

2,157

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Organic Chemistry

Closed-Loop Transfer Enables AI to Yield Chemical Knowledge

Nicholas Angello, David Friday, Changhyun Hwang, Seungjoo Yi, Austin Cheng, Tiara Torres-Flores, Edward Jira, Wesley Wang, Alàn Aspuru-Guzik, Martin Burke, Charles Schroeder, Ying Diao, Nicholas Jackson

Version 1 posted 20 September 2023

1,689

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2

Citations

Chemical Engineering and Industrial Chemistry

Olympus, enhanced: benchmarking mixed-parameter and multi-objective optimization in chemistry and materials science

Riley Hickman, Priyansh Parakh, Austin Cheng, Qianxiang Ai, Joshua Schrier, Matteo Aldeghi, Alán Aspuru-Guzik

Version 1 posted 18 May 2023

1,208

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3

Citations

Biological and Medicinal Chemistry

Denoising Drug Discovery Data for Improved ADMET Property Prediction

Matthew Adrian, Yunsie Chung, Alan Cheng

Version 1 posted 22 April 2024

503

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Biological and Medicinal Chemistry

Performance Insights for Small Molecule Drug Discovery Models: Data Scaling, Multitasking, and Generalization

Jacky Chen, Yunsie Chung, Jonathan Tynan, Chen Cheng, Song Yang, Alan Cheng

Version 1 posted 01 November 2024

202

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