Tweet fixado
Time to retire this account. It will stay up but I won't post and probably won't check it, either.
I'll be hanging out at @rapodaca@fosstodon.org for now instead. The posts at depth-first.com will continue.
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Rich Apodaca
5.7K posts
Rich Apodaca
@rapodaca
Science, software, and startups.
United States Entrou em Ağustos 2007
0 Seguindo873 Seguidores
@andrewwhite01 @SuperScienceGrl In terms of expense, working on the wrong target. Zero effect, AFAICT.
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What are the hardest problems right now in drug discovery? Has deep learning had any effect?
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IMO, goal should be to ↓ bad interpretations, not "bad data." Readers should expect authors to provide the data needed to do that. How much & what kind depends on situation.
Bigger problem is how hard it is to turn this into editorial policy.
Corin Wagen@CorinWagen
Something I've wanted to write for a while—my argument for why journals shouldn't require 13C NMR for publication. (This post was inspired by the many long hours I've spent collecting 13C NMR spectra.) Hear me out! corinwagen.github.io/public/blog/20…
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What do you do when doing something is worse than doing nothing? experimentalhistory.substack.com/p/the-rise-and…
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When it comes to organic synthesis, ChatGPT may be kind of book smart, but it's not very street smart.
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Here it confuses Oc1ccccc1 with benzene in the text, then proceeds to include the oxygen atom in the molfile, modulo one carbon, but with a complete connection table for the underlying graph, modulo one carbon, but with correct placement for oxygen.
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🤣
My tinkering so far reveals that ChatGPT readily recognizes SMILES, always confidently decodes them, doesn't appear to be doing simple string matching, and has a ~50:50 average for simple cases.
I'm still blown away that this is a thing.
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@cthoyt No, but I've poked around at it. It's interesting, but there's also a lot of centralization potential there that isn't recognized now because users are scarce. I'm not sure many people realize this.
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@Dereklowe @OrdoSeclorum 1. No RSS auto-discover link (could trip up some readers)
2. Footer links to a page which links to science.org/blogs/pipeline… .
3. My reader (RssBook) sorts feed in _ascending_ chron. order (other feeds are reverse).
4. Feed title ("AAAS: Keyword...") is confusing.
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I admit I laughed.
Sigma-Aldrich@SigmaAldrich
You've heard of Elf on a Shelf, now get ready for:
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Canonicalization is one of those topics that always seemed like black magic to me. Here's an attempt to demystify. 🦀 #rustlang #cheminformatics depth-first.com/articles/2022/…
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Endgame: robotic journals vacuum up the best papers from preprint servers, running circles around human editorial boards and reviewers for quality control, fraud detection, and relevance filtering.
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@clemensisert Exactly the kind of paper I was looking for - thanks!
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@rapodaca One approach of accounting for different tautomers is using data augmentation to train a model to predict the same experimentally observed value for all tautomers (tautomer invariance): nature.com/articles/s4200…
→ for inference, it doesn't matter if you choose the "right" tautomer
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How do machine learning studies account for tautomerism? Not predicting the most stable tautomer and the like, but rather signaling that a molecular comes in tautomeric forms, and where?
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Raising the question... what's the difference?
Paul Graham@paulg
For me one of the biggest surprises about current generative AI research is that it yields artificial pseudo-intellectuals: programs that, given sufficient examples to copy, can do a plausible imitation of talking about something they understand.
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