Bradshaw, J;
Paige, B;
Kusner, MJ;
Segler, MHS;
Hernández-Lobato, JM;
(2019)
A Model to Search for Synthesizable Molecules.
In: Wallach, H and Larochelle, H and Beygelzimer, A and d'Alché-B, F, (eds.)
Proceedings of Advances in Neural Information Processing Systems 32 (NIPS 2019).
NIPS
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Abstract
Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees that the molecules can actually be synthesized in practice. We propose a new molecule generation model, mirroring a more realistic real-world process, where (a) reactants are selected, and (b) combined to form more complex molecules. More specifically, our generative model proposes a bag of initial reactants (selected from a pool of commercially-available molecules) and uses a reaction model to predict how they react together to generate new molecules. We first show that the model can generate diverse, valid and unique molecules due to the useful inductive biases of modeling reactions. Furthermore, our model allows chemists to interrogate not only the properties of the generated molecules but also the feasibility of the synthesis routes. We conclude by using our model to solve retrosynthesis problems, predicting a set of reactants that can produce a target product.
| Type: | Proceedings paper |
|---|---|
| Title: | A Model to Search for Synthesizable Molecules |
| Event: | 33rd Conference on Neural Information Processing Systems (NeurIPS 2019) |
| Open access status: | An open access version is available from UCL Discovery |
| Publisher version: | https://papers.nips.cc/paper/9007-a-model-to-searc... |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Computer Science |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10088330 |
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