Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries
Advances in the field of goal-directed molecular optimization offer the promise of finding
feasible candidates for even the most challenging molecular design applications. One …
feasible candidates for even the most challenging molecular design applications. One …
Molsearch: search-based multi-objective molecular generation and property optimization
Leveraging computational methods to generate small molecules with desired properties has
been an active research area in the drug discovery field. Towards real-world applications …
been an active research area in the drug discovery field. Towards real-world applications …
VGAE-MCTS: A new molecular generative model combining the variational graph Auto-Encoder and monte carlo tree search
H Iwata, T Nakai, T Koyama, S Matsumoto… - Journal of Chemical …, 2023 - ACS Publications
Molecular generation is crucial for advancing drug discovery, materials science, and
chemical exploration. It expedites the search for new drug candidates, facilitates tailored …
chemical exploration. It expedites the search for new drug candidates, facilitates tailored …
JANUS: parallel tempered genetic algorithm guided by deep neural networks for inverse molecular design
Inverse molecular design, ie, designing molecules with specific target properties, can be
posed as an optimization problem. High-dimensional optimization tasks in the natural …
posed as an optimization problem. High-dimensional optimization tasks in the natural …
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design
Y Zhang - arxiv preprint arxiv:2110.05478, 2021 - arxiv.org
As a promising tool to navigate in the vast chemical space, artificial intelligence (AI) is
leveraged for drug design. From the year 2017 to 2021, the number of applications of …
leveraged for drug design. From the year 2017 to 2021, the number of applications of …
[BOOK][B] Machine Learning on Drug Discovery: Algorithms and Applications
M Sun - 2022 - search.proquest.com
Drug development is an expensive and time-consuming process where thousands of
chemical compounds are being tested and experiments being conducted in order to find out …
chemical compounds are being tested and experiments being conducted in order to find out …