279 citations · 288 across the 2 of their papers we have counts for
2 papers
cs.AI2020★ 9 cited
Practical Massively Parallel Monte-Carlo Tree Search Applied to Molecular Design
Xiufeng Yang, Tanuj Kr Aasawat, Kazuki Yoshizoe
It is common practice to use large computational resources to train neural networks, as is known from many examples, such as reinforcement learning applications. However, while mas…
physics.chem-ph2017★ 279 cited
ChemTS: An Efficient Python Library for de novo Molecular Generation
Xiufeng Yang, Jinzhe Zhang, Kazuki Yoshizoe +2
Automatic design of organic materials requires black-box optimization in a vast chemical space. In conventional molecular design algorithms, a molecule is built as a combination of…