@JoshRackers No problem at all! You can blame my weirdo Twitter account name for that. And there seems to be no chance for a change of username.
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Bing Huang
30 posts
Bing Huang
@hbdft2008
Postdoc@unibas compchem, qml, conceptual DFT, electrochem
Katılım Temmuz 2017
63 Takip Edilen52 Takipçiler
Bing Huang retweetledi
Nice review by Bing Huang, @ferchault, and @ProfvLilienfeld on just how important DFT is to the future of AI for molecules.
Still so many open questions (especially in biophysics) but quantum chemistry is definitely a fundamental part of the equation!
science.org/doi/10.1126/sc…
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@A_Aspuru_Guzik @gklambauer @andrewwhite01 @raghurama123 @ProfvLilienfeld @NiekBuurmaH2O @ChristofJaeger @AlexBlokhuis @leecronin @Sergei_Imaging @aicooper @MarioKrenn6240 @acceleration_c But it’s likely to be true that we can build a mapping from molecular graph to its corresponding ground state (e.g., through ML) and therefore simplify things greatly, including chemical reaction and synthesis…
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Not sure if it's controversial but I think it's fair to postulate that any molecule or material can be synthesised, as long as it is faithfully predicted to be stable!
Sigma-Aldrich@SigmaAldrich
@mx_million This is almost as bad as Rashnovinol A: twitter.com/SigmaAldrich/s…
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Bing Huang retweetledi
Our account of all the amazing contributions! Up to 30 pages of academic prose and >400 select references! Our (w @hbdft2008) review has been accepted for the upcoming thematic issue on ML at the atomic scale in @ACSChemRev #compchem
arxiv.org/abs/2012.07502
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Conceptual DFT for solid surface makes sense at finite electronic temperature only! arxiv.org/abs/2012.11259
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@mat_mol_ml Looking forward to reading this, @hbdft2008!!
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Quantum machine learning in chemical compound space. arxiv.org/abs/2012.07502
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Bing Huang retweetledi
Cool stuff from @hbdft2008 and @ProfvLilienfeld
NCCR-MARVEL@nccr_marvel
Latest from @ProfvLilienfeld lab in @NatureChemistry describes "amon”-based #MachineLearning approach that excels in modelling quantum properties of a wide range of systems. More here: nccr-marvel.ch/highlights/202… @UniBasel_en
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Bing Huang retweetledi
A great article by Pascal Pernot, Bing Huang and Andreas Savin @nccr_marvel @CNRS @ScienceSorbonne @UnivParisSaclay @UniBasel - Impact of non-normal error distributions on the benchmarking and ranking of #quantum #machinelearning models - bit.ly/2EfGv4J #compchem
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Bing worked very hard on this AMON dictionary from which you can select query specific tailored training instances to predict quantum properties of any rigid molecule in the 166B GDB or 800M ZINC sets with high accuracy and efficiency #COMPCHEM #MACHINELEARNING @reymondgroup
Jan Jensen (janhjensen.bsky.social)@janhjensen
Dictionary of 140k GDB and ZINC derived AMONs arxiv.org/abs/2008.05260 #compchem
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@ProfvLilienfeld @reymondgroup I'd rather say the hardwares at Bing's disposal
worked very hard on this dictionary, i.e., they've been processing these billions of compounds around the clock for about ~1 year!
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Bing Huang retweetledi
@InSilicoMeds @UofT @VectorInst @biogerontology @A_Aspuru_Guzik @NatureBiotech Here's the whole paper and a schematic of what they achieved w/ a GAN #AI strategy.
Designed, synthesized and validated (both in vivo and in vitro) a new drug, from scratch.
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Advancing Drug Discovery via Artificial Intelligence cell.com/trends/pharmac…
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Revealing Energetics of Surface Oxygen Redox from Kinetic Fingerprint in Oxygen Electrocatalysis pubs.acs.org/doi/abs/10.102…
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...the finding appears to support the emerging hypothesis that parts of the brain operate at a “critical point”... quantamagazine.org/deep-learning-…
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Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning disq.us/t/3g6aaxz
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Bing Huang retweetledi
Construction of Machine Learned Force Fields with Quantum Chemical Accuracy: Applications and Chemical Insights arxiv.org/abs/1909.08565 #compchem
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Bing Huang retweetledi
The impressive ML prediction of electron density on polypeptides (and more) is now out in the 2019 Chemical Science Hot Article Collection: doi.org/10.1039/C9SC02… We hope you will like it as much as we do.
COSMO Lab 🇨🇭🇪🇺@lab_COSMO
We start with a *much* improved electron charge learning effort with the @corminboeuf_lab crew, within the @nccr_marvel. Spoiler alert: we can predict charge density on polypeptides. Find out more on chemrxiv.org/ndownloader/ar…
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Bing Huang retweetledi
Great collaboration with @keeeto2000 @danddavis @lonepair Here is our @nature review and perspective on #MachineLearning learning in chemical sciences! nature.com/articles/s4158… #compchem
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Large-Scale Screening of Zeolite Structures for CO2 Membrane Separations pubs.acs.org/doi/10.1021/ja…
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[1903.07930] Recycling knowledge to explore materials: a connector theory approach arxiv.org/abs/1903.07930
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