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Organic Chemistry

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Hyperparameter Optimization

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5 results in Keywords: Hyperparameter Optimization

Theoretical and Computational Chemistry

Towards Autonomous Machine Learning in Chemistry via Evolutionary Algorithms

Gaurav Vishwakarma, Mojtaba Haghighatlari, Johannes Hachmann

Version 1 posted 09 September 2019

943

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5

Citations

Theoretical and Computational Chemistry

HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks

Albert Thie, Maximillian F.S.J. Menger, Shirin Faraji

Version 1 posted 02 February 2023

136

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Theoretical and Computational Chemistry

Neural Scaling of Deep Chemical Models

Nathan Frey, Ryan Soklaski, Simon Axelrod, Siddharth Samsi, Rafael Gomez-Bombarelli, Connor Coley, Vijay Gadepally

Version 1 posted 16 May 2022

6,150

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11

Citations

Theoretical and Computational Chemistry

Data-driven approaches for identifying hyperparameters in multi-step retrosynthesis

Annie Westerlund, Bente Barge, Lewis Mervin, Samuel Genheden

Version 1 posted 29 May 2023

264

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Theoretical and Computational Chemistry

Prediction of intrinsic solubility for drug-like organic compounds using Automated Network Optimizer (ANO) for physicochemical feature and hyperparameter optimization

You Kyoung Chung, Seung Jin Lee, Junho Lee, Himchanvit Cho, Sung-Jin Kim, Joonsuk Huh

Version 1 posted 07 November 2024

63

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