Summary of Generative Artificial Intelligence For Navigating Synthesizable Chemical Space, by Wenhao Gao et al.
Generative Artificial Intelligence for Navigating Synthesizable Chemical Space
by Wenhao Gao, Shitong Luo, Connor W. Coley
First submitted to arxiv on: 4 Oct 2024
Categories
- Main: Machine Learning (cs.LG)
- Secondary: Artificial Intelligence (cs.AI); Chemical Physics (physics.chem-ph); Biomolecules (q-bio.BM)
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| Summary difficulty | Written by | Summary |
|---|---|---|
| High | Paper authors | High Difficulty Summary Read the original abstract here |
| Medium | GrooveSquid.com (original content) | Medium Difficulty Summary A generative modeling framework called SynFormer is introduced, designed to efficiently explore and navigate synthesizable chemical space. Unlike traditional approaches, SynFormer generates synthetic pathways for molecules to ensure designs are synthetically tractable. The model uses a scalable transformer architecture and a diffusion module for building block selection, outperforming existing models in synthesizable molecular design. Applications include local chemical space exploration, generating analogs of a reference molecule, and global chemical space exploration, identifying optimal molecules according to a black-box property prediction oracle. The framework’s scalability is demonstrated via improved performance with increased computational resources. Trained models and code are openly available for use in drug discovery and materials science. |
| Low | GrooveSquid.com (original content) | Low Difficulty Summary SynFormer is a new way to create new chemicals that can be easily made. Instead of just making random molecules, SynFormer makes sure the new molecules can actually be created. This helps scientists find new medicines and materials. The model uses special computer programs to pick the right building blocks for the new molecules. It’s good at finding similar molecules to a starting point molecule, as well as finding the best possible molecules based on certain rules. The more powerful computers SynFormer uses, the better it gets at creating new chemicals. |
Keywords
» Artificial intelligence » Diffusion » Transformer
