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[Research] Tensor-train-based VAE model generates a novel drug in 21 days

In a new paper a team of researchers from Insilico Medicine present a new model called GENTRL (https://github.com/insilicomedicine/GENTRL) for molecule generation. This algorithm, given a protein target, has generated 6 viable compounds in 21 days, and after 25 more days of synthesis and testing, 4 passed the preliminary tests; the most potent one was tested on live mice, and its predicted biological and chemical properties were confirmed.

The model itself is quite interesting: they use a VAE with tensor trains as a latent space; this was pre-trained via regular ELBO maximization, and after that was optimised for novelty via REINFORCE. The code is freely available and is written in PyTorch.

submitted by /u/Akiiino
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Toronto AI is a social and collaborative hub to unite AI innovators of Toronto and surrounding areas. We explore AI technologies in digital art and music, healthcare, marketing, fintech, vr, robotics and more. Toronto AI was founded by Dave MacDonald and Patrick O'Mara.