implement curriculum learning in the de novo design platform REINVENT, and apply it to illustrative molecular design problems of different complexities. The results show both accelerated learning and a positive impact on the quality of the output when compared with standard policy-based reinforcement ...
Finding new molecules with a desired biological activity is an extremely difficult task. In this context, artificial intelligence and generative models have been used for molecular de novo design and compound optimization. Herein, we report a generative model that bridges systems biology and molecular ...
Combinatorial library design is a popular approach for bioactivity testing as a large number of molecules can be synthesized from a limited number of building blocks. We propose a framework for designing combinatorial libraries using a molecular generative model to generate building blocks de novo, ...
In this work, a new de novo molecular design framework is proposed based on a type of sequential graph generators that do not use atom level recurrent units. Compared with previous graph generative models, the proposed method is much more tuned for molecule generation and has been scaled up ...
Advances in the so-called ‘de novo’ design problem have recently been brought forward by developments in artificial intelligence. Generative architectures, such as language models and diffusion processes, seem adept at generating novel, yet realistic proteins that display desirable properties and ...
This work introduces a method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to generate structures with certain specified desirable properties. We demonstrate how this model can execute a range of tasks such as generating an...
1. Application to the design of organic molecules An approach to de novo molecular design, PRO-LIGAND, has been developed that, in the environment of a large, integrated molecular design and simulation sys... DE Clark,D, Frenkel,SA Levy,... 被引量: 0发表: 2019年 Multi-objective biofilm...
Journal of Cheminformatics (2021) 13:89 https://doi.org/10.1186/s13321-021-00563-7RESEARCH ARTICLEDockStream: a docking wrapper to enhance de novo molecular designJef f Guo 1 , Jon Paul Janet 2 , Matthias R. Bauer 3 , Eva Nittinger 4 , Kathryn A. Giblin 5 , Kostas Papadopoulos 1 ...
GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets - VV123/cMolGPT
Deep learning has acquired considerable momentum over the past couple of years in the domain of de novo drug design. Here, we propose a simple approach to the task of focused molecular generation for drug design purposes by constructing a conditional rec