Chemistry42: An AI-based platform for de novo molecular design · HackerPapers discussionshttps://hackerpaper.kaipfister.de/p/2101.09050/Collected HN comments and submissions linking this paper.enMon, 02 Nov 2026 11:16:22 GMTChemistry42: An AI-based platform for de novo molecular design — mentioned by fnandshttps://news.ycombinator.com/item?id=30070887urn:hackerpapers:mention:2101.09050:30070887Tue, 25 Jan 2022 12:06:39 GMT<p>It does. They used Chemistry42 which is Insilico&#x27;s ML based molecule generation platform(?)[0]. Sure, they didn&#x27;t train any models specifically for this case, but they used a protein structure predicted by one ML algorithm, then used another set of ML algorithms to find and rank molecules that might match the protein, and then tested the most likely ones in reality. [0] https://arxiv.org/pdf/2101.09050.pdf</p><p><a href="https://hackerpaper.kaipfister.de/p/2101.09050/">Paper and discussion history</a>. A mention is not an endorsement.</p>cs.AI