Postdoc @RIKEN, PhD from @ColegroupNCL Newcastle University. Computational Chemist/Drug Design & Open Source Dev. Fan of SC2. An English flavoured scientist.bencree.xyz/aboutJoined February 2020
@MaskedTorah@ptrschmdtnlsn@s7nfo I dont think a single molecule of ethanol assures a theoretical (whatever that means here) possibility Liquids are in dynamic equilibrium with their gaseous phase, so youd have to somehow select an arbitrary molecule. At this scale thermodynamic properties completely break down
@ptrschmdtnlsn@s7nfo@MaskedTorah I think it's possible for that particular phase diagram. The water-ethanol one converges at higher fractions of ethanol so it definitely is impossible though in terms of *just* boiling (not adding anything), at some point the vapour will always be identical to the liquid
@ptrschmdtnlsn@s7nfo@MaskedTorah The water vapour enrichment for large propanol fractions is ideal behaviour, adding water and boiling will slowly return you to the Azeotrope but from the other direction (reducing the proportion of propanol, not water, this time)
@ptrschmdtnlsn@s7nfo@MaskedTorah In ideal cases it's exactly equal, and you get the Gibbs-Duhem equations (en.wikipedia.org/wiki/Gibbs%E2%…).
For an Azeotrope the chemical potential of the gas and liquid phases are the same. Depending on solvent interactions you might get some complicated non-ideal behaviour, though.
📢 Call for proposals: Boltz small-molecule design collaboration! 🧬
Can we help design your ideal molecule? Can you help us improve our open-source models? Please reach out or share with scientists you know! More details below!
It has been great to see the level of excitement around our Boltz-2 release. Along with the structure and affinity model, we are working on new workflows for hit-discovery and hit-to-lead of small molecules. We have seen very strong computational results and we are now interested in validating them across a range of different targets and real-world settings.
Do you have a target on which you would like to design or optimize small-molecule binders? Do you have an associated chemical or functional assay that you can run to validate the designs? If the answer is yes to both questions, we would love to hear from you and collaborate.
As part of these collaborations, we would work alongside you to tailor our workflows for your task, run the large scale design on our cluster, and return to you the designed molecules alongside their expected scores. We ask you to commit to testing the top (according to your judgement) designed compounds and send us back the experimental results within 2 months of the selection.
You’ll have full IP of the compounds we send you and have the opportunity (not necessity) to be included alongside with the experiments you run in a joint journal publication. If this is something that might interest you, please reach out to me at gcorso at csail.mit.edu or DM me on the boltz-community Slack!
A surprising & little-known results in classical statistics:
Mean (μ) and median (m) are within one std deviation:
|μ−m| ≤ σ
For unimodal densities, bound is even tighter
|μ−m| ≤ 0.7746 σ
This beautiful results first appeared in a 1932 paper by Hotelling & Solomons
1/3
Transforming molecular machine learning with stereoelectronics-infused molecular graphs (SIMGs)
Traditional molecular representations in machine learning often overlook essential quantum-mechanical effects, limiting predictive power in complex chemical systems. In my latest Substack post, I discuss recent work by Boiko, Reschützegger, Sánchez-Lengeling, Blau, and Gomes, who propose SIMGs—a novel molecular graph approach explicitly embedding quantum-chemical stereoelectronic details.
Their method leverages Natural Bond Orbital (NBO) analysis to significantly boost predictive accuracy, outperforming classical models on diverse molecular properties and even large biological systems previously inaccessible to quantum-level precision. This innovation not only advances molecular predictions but enhances interpretability and insight into subtle quantum interactions.
Link to your Substack post: open.substack.com/pub/bravoabad/…
A new flagship quantum chemistry dataset is out! Omol25 contains more than 100 million DFT calculations across an expanse of chemical space.
Collaborating with the FAIR team on this has been super fun!
arxiv.org/abs/2505.08762
Today in @Nature, we’re presenting GenCast: our new AI weather model which gives us the probabilities of different weather conditions up to 15 days ahead with state-of-the-art accuracy. ☁️⚡
Here’s how the technology works. 🧵goo.gle/49trAOv
6K Followers 215 FollowingProfessor @ETH_en, head of @spcl_eth, Chief Architect ML @cscsch researching large-scale #HPC and #AI systems and #Climate computing - youtube: https://t.co/dxrzSPIFVb
1K Followers 803 FollowingLecturer in Material Science and Engineering @UNSW and @MMFI_UNSW Computational chemists. Working on ML-driven material discoveries. Views are my own.
1K Followers 49 FollowingWe're an AI Industrial using frontier AI at each step of producing critical physical products, from creating advanced materials to engineering and manufacturing
78K Followers 3K Following#HoldTheLine #PressFreedom Analyze, convene, media strategy (AI, discovery, subs, policy) CEO of @dcnorg work to advance future of trusted news & entertainment.
30K Followers 3K FollowingProf @UofT | Building first Virtual Cell @Xaira_Thera | Chief AI Scientist @UHN | AI & Bio & Healthcare | Inventor of scGPT, MedSAM, BioReason | Opinions my own
1.2M Followers 173 FollowingNobel Laureate. Co-Founder & CEO @GoogleDeepMind - working on AGI. Solving disease @IsomorphicLabs. Trying to understand the fundamental nature of reality.
2K Followers 4 Followingmolecular design and simulation tools for scientists. (also see our literature-posting account @RowanReads.)
(cover image from @owl_posting)
542 Followers 175 FollowingComputational biologist. Likes protein structures. @biozentrum with @TorstenSchwede.
Now mainly on Bluesky: https://t.co/2DNCLAwSxU
2K Followers 1K FollowingMastodon: [email protected]. Microscopy and DS/ML. Chief Technology Officer @ArrePath. Tweets are my personal opinion. Pronouns: he/him/his.
2K Followers 1K FollowingCo-Founder at @CallosumAI & Fellow of @StJohnsOx @UniofOxford. Working on understanding intelligent systems in neuroscience & building them in computing and AI.
12K Followers 563 FollowingComputational neuroscientist @imperialcollege.
I like to make stuff: @briansimulator @neuromatch.
Mostly posting on 🐘/🦋 now. Check pinned post for links.
4K Followers 159 FollowingFull professor of Fudan University @FudanUni; former Alibaba Cloud AI Lab director @alibaba_cloud; former co-founder of Altizure @altizure. #AI #generativeAI
506 Followers 808 FollowingPhD candidate, @USC_Physics and @qcb_usc, University of Southern California | ML in chemistry and biology | AI for drug discovery
19K Followers 2K FollowingAssistant prof at @StanfordMed. Interested in aneuploidy, mitotic kinases, cancer therapeutics, and drug development. Co-founder x2.
55K Followers 5K FollowingHead of Research @Silicon_Data. @UMICH/@ETH_en/@UVA alum. Perpetually curious, but also "incredibly unsophisticated" (according to Chamath Palihapitiya)