Summary of Hybrid Generative Ai For De Novo Design Of Co-crystals with Enhanced Tabletability, by Nina Gubina et al.
Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability
by Nina Gubina, Andrei Dmitrenko, Gleb Solovev, Lyubov Yamshchikova, Oleg Petrov, Ivan Lebedev, Nikita Serov, Grigorii Kirgizov, Nikolay Nikitin, Vladimir Vinogradov
First submitted to arxiv on: 22 Oct 2024
Categories
- Main: Artificial Intelligence (cs.AI)
- Secondary: None
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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 Medium Difficulty summary: This paper introduces Generative Method for Co-crystal Design (GEMCODE), a novel pipeline that combines deep generative models and evolutionary optimization to rapidly design co-crystals with target physicochemical properties. GEMCODE is particularly useful for developing pharmaceuticals, as it enables the creation of crystals with specific tabletability profiles. The authors demonstrate the effectiveness of GEMCODE through experimental studies, showcasing its potential in accelerating drug development. Furthermore, they explore the application of language models in generating co-crystals. The paper presents numerous previously unknown co-crystals predicted by GEMCODE, highlighting its capabilities in this area. |
| Low | GrooveSquid.com (original content) | Low Difficulty Summary Low Difficulty summary: This research paper is about a new way to design crystals that are useful for making medicine. It uses a combination of artificial intelligence and mathematical optimization to quickly create crystals with specific properties. The goal is to make it easier and faster to develop new medicines. The scientists tested their method using real-world examples and found that it worked well. They also showed how language models can be used to generate new crystal structures. Overall, this research has the potential to speed up the process of creating new medicines. |
Keywords
» Artificial intelligence » Optimization
