Few-Shot Learning for Low-Data Drug Discovery
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00779
Abstract: The discovery of new hits through ligand-based virtual screening in drug discovery is essentially a low-data problem, as data acquisition is both difficult and expensive. The requirement for large amounts of training data hinders the… read more here.
Keywords: drug discovery; low data; shot; shot learning ... See more keywords
Correlated RNN Framework to Quickly Generate Molecules with Desired Properties for Energetic Materials in the Low Data Regime
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00997
Abstract: Motivated by the challenging of deep learning on the low data regime and the urgent demand for intelligent design on highly energetic materials, we explore a correlated deep learning framework, which consists of three recurrent… read more here.
Keywords: detonation velocity; low data; framework; data regime ... See more keywords
De Novo Design of Nurr1 Agonists via Fragment-Augmented Generative Deep Learning in Low-Data Regime.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.3c00485
Abstract: Generative neural networks trained on SMILES can design innovative bioactive molecules de novo. These so-called chemical language models (CLMs) have typically been trained on tens of template molecules for fine-tuning. However, it is challenging to… read more here.
Keywords: nurr1 agonists; low data; novo design; fragment augmented ... See more keywords