Best practices in machine learning for chemistry

By Nongnuch Artrith, Keith T. Butler, François-Xavier Coudert, Seungwu Han, Olexandr Isayev, Anubhav Jain, Aron Walsh. Nature Chemistry, 2021

384 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Materials Chemistry, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/0c8c500cec9b74ebc7be44c52b79d2bd78234605

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Shyue Ping Ong
2. Chi Chen
3. Alok N. Choudhary
4. Chris Wolverton

In Materials Chemistry

1. Shyue Ping Ong
2. Chi Chen
3. Anubhav Jain
4. Alok N. Choudhary
5. Chris Wolverton
6. Simon J. L. Billinge
7. Kamal Choudhary
8. Brian L. DeCost

In Molecular Biology

1. Chi Chen
2. Shyue Ping Ong

Citations in the corpus

• Recent advances and applications of deep learning methods in materials science (2021, methodology): “Testing and benchmarking methodologies such as underfitting/overfitting/cross-validation [15, 16, 37] are common knowledge, and standards for measuring model performance are well established in the community.”