- Home
- Search Results
- Page 1 of 1
Search for: All records
-
Total Resources2
- Resource Type
-
02000000000
- More
- Availability
-
20
- Author / Contributor
- Filter by Author / Creator
-
-
Barzilay, Regina (2)
-
Jaakkola, Tommi (2)
-
Jin, Wengong (2)
-
#Tyler Phillips, Kenneth E. (0)
-
#Willis, Ciara (0)
-
& Abreu-Ramos, E. D. (0)
-
& Abramson, C. I. (0)
-
& Abreu-Ramos, E. D. (0)
-
& Adams, S.G. (0)
-
& Ahmed, K. (0)
-
& Ahmed, Khadija. (0)
-
& Aina, D.K. Jr. (0)
-
& Akcil-Okan, O. (0)
-
& Akuom, D. (0)
-
& Aleven, V. (0)
-
& Andrews-Larson, C. (0)
-
& Archibald, J. (0)
-
& Arnett, N. (0)
-
& Arya, G. (0)
-
& Attari, S. Z. (0)
-
- Filter by Editor
-
-
null (1)
-
& Spizer, S. M. (0)
-
& . Spizer, S. (0)
-
& Ahn, J. (0)
-
& Bateiha, S. (0)
-
& Bosch, N. (0)
-
& Brennan K. (0)
-
& Brennan, K. (0)
-
& Chen, B. (0)
-
& Chen, Bodong (0)
-
& Drown, S. (0)
-
& Ferretti, F. (0)
-
& Higgins, A. (0)
-
& J. Peters (0)
-
& Kali, Y. (0)
-
& Ruiz-Arias, P.M. (0)
-
& S. Spitzer (0)
-
& Sahin. I. (0)
-
& Spitzer, S. (0)
-
& Spitzer, S.M. (0)
-
-
Have feedback or suggestions for a way to improve these results?
!
Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher.
Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?
Some links on this page may take you to non-federal websites. Their policies may differ from this site.
-
Jin, Wengong ; Barzilay, Regina ; Jaakkola, Tommi ( , Proceedings of the 37th International Conference on Machine Learning)null (Ed.)Drug discovery aims to find novel compounds with specified chemical property profiles. In terms of generative modeling, the goal is to learn to sample molecules in the intersection of multiple property constraints. This task becomes increasingly challenging when there are many property constraints. We propose to offset this complexity by composing molecules from a vocabulary of substructures that we call molecular rationales. These rationales are identified from molecules as substructures that are likely responsible for each property of interest. We then learn to expand rationales into a full molecule using graph generative models. Our final generative model composes molecules as mixtures of multiple rationale completions, and this mixture is fine-tuned to preserve the properties of interest. We evaluate our model on various drug design tasks and demonstrate significant improvements over state-of-the-art baselines in terms of accuracy, diversity, and novelty of generated compounds.more » « less