@molecularML
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Happy two-year anniversary to the @molecularML team! 🎂
What a journey it has been so far — filled with immense satisfaction, cool collaborations, and incredibly talented people.
A toast to stretching the limits of #AI in drug discovery and chemical biology 🥂View quoted post on X
Our perspective on deep learning for de novo design is now published @JCIM_JCTC! We curated hundreds of works for beginners and experts, covering:
🔮 generative models
📝 synthesis planning
📊 benchmarks
🧪 translation to wet-lab
🎯 challenges aheadView quoted post on X
Our DeepCocrystal is now online @angew_chem!View quoted post on X
DeepCocrystal is a deep learning model that predicts co-crystallization of small molecules from molecular strings. Convolutions shine again✨
AND, its predictions are tested in the lab! 🥼🧪
Proud of @hlnbrnkmnn’s first PhD paper on rethinking how SMILES augmentation is performed for generative #DeepLearning! 🚀
Check it out! 👇
📄 chemrxiv.org/engage/chemrxi…
🖥️ github.com/molML/fantasti…
@molecularML @TUeindhovenView quoted post on X
Are you using generative #DeepLearning for de novo molecule design?🧪 🖥️View quoted post on X
Then check out @Rza_ozcelik ‘s latest work, where we perform a (super) large scale analysis (~1 B designs!) & find ‘traps’, ‘treasures’ and ‘ways out’ in the jungle of generative drug discovery.
🌴 🐒
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