I had an incredible time at #ACSSpring2025! The conference was filled with groundbreaking research and cutting-edge advancements in chemistry and biology, and I was truly amazed by the depth of innovation on display.
#ACSSpring2025
last speaker in this session is Tomoyuki Miyao talking about "Three-dimensional molecular representation in machine learning models"
Artem Cherkasov is now talking, and that "big bang" figure I mentioned, is actually from this paper (AC is last author of the 6D paper): https://doi.org/10.1038/s41589-022-01233-x
He talks us through deep docking. to show disruptions. I wonder... will they name the @cdk in this talk as open source cheminformatics toolkit, like in the paper?
PB talks about large data sets and show Butina clustering. I had to look that up, and since from 1999, that should have showed up on my radar at some point, but don't remember is. https://doi.org/10.1021/CI9803381
@wdscholia provides context to this paper: https://scholia.toolforge.org/work/Q56337260
we've just had a break and now speaking is Pedro Ballester, taking about benchmarking, and had a nice slide showing various data sets in a 2d data space, a bit similar to that in the recent "big bang" Figure 3 from https://doi.org/10.1016/j.drudis.2025.104341 but then with datasets instead of molecules
AL shows the used of SHAP for global feature importance, showing which parts of the molecule are important to the model predictivity
I just finished my own talk in this session (slides will be online later), and now talking is Alec Lamens.
They are now talking about explainability and interpretability in AI (versus black box AI)
OE invites everything to play with REINVENT, and mentions https://github.com/MolecularAI
REINVENT has seen several publications; he shows titles of some 8 or 9 articles
OE about Open Science in pharma: reproducibility, transparency, collaboration, open source, open data, open benchmarks
"you can understand code progress" "jungle of methods out there"
Shout out by Ola to RDKit and CDK, PubChem, GROMACS, PyTorch, and SkikitLearn
OE discusses the drug discovery process: design, make, test, and analyze (DMTA) and how we can accelerate this, an interative process. We now make the transition to seeing how AI can help here
the virtual #openscience and #artificalIntelligence session at the #ACSSpring2025 has started. Dr. Ola Enqkist is the first speaker talking about their drug discovery work at AstraZeneca
Today I had the opportunity to keep spreading our work among the community in the #ACSSpring2025 at the "Global Virtual Symposium: Organic Synthesis in the Era of Sustainability". Great talks from all the speakers, from which new concepts are always learned.
I really appreciate the organising committee for giving me this opportunity. Also to Prof. Burkhard Koenig for the kindness and the excellent work as chair of the session.
Next time I'll be there in person! 🤞
I wish everyone at #ACSSpring2025 a safe conference and plenty of time to reflect how to restore the social chemistry between humans
I’m flying out to San Diego for #ACSSpring2025 today! Here’s a reminder of the chemistry that cleans the air you breathe on a plane in C&EN: https://cen.acs.org/safety/consumer-safety/Periodic-Graphics-chemistry-airplane-air/102/i26
I'll be leaving for ACS Spring Meeting tomorrow! If you're attending and want to meet up, send me an e-mail or DM! #ACSSpring2025 #CompChem ⚗️ 🧪
#chemsky, anyone knows the exact rules around DEI for ACS talks at #ACSSpring2025 ?
I guess I may not be able to give my support to DEI at my ACS talk in two weeks, despite it being so important particularly these days. the whole session is about #openscience which has inclusiveness as a core value
🚨⏳ Only a few hours left!! Make sure to submit your abstracts to this excellent symposium on "Integrating High-Throughput Techniques and Digital Technologies for #Sustainability" at #ACSSpring2025 bit.ly/3XF7jzU
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