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Conditional reduction of the loss value versus reinforcement learning for biassing a de-novo drug design generator
Deep learning has demonstrated promising results in de novo drug design. Often, the general pipeline consists of training a generative model (G) to learn the building rules of valid molecules, then using a biassing technique such as reinforcement learning (RL) to focus G on the desired chemical spac...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer International Publishing
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9516832/ https://www.ncbi.nlm.nih.gov/pubmed/36167559 http://dx.doi.org/10.1186/s13321-022-00643-2 |