Jonathan Zheng @jonwzheng
Computational chemistry & kinetics + ML for chemical engineering | Ph.D. student, MIT Cambridge, MA Joined May 2022-
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Jonathan Zheng retweeted
'Widespread Misinterpretation of pKa Terminology for Zwitterionic Compounds and Its Consequences' from Journal of Chemical Information and Modeling (@JCIM_JCTC) is currently free to read as an #ACSEditorsChoice. 📖 Access the full article: go.acs.org/bT5
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Jonathan Zheng retweeted
You may have seen a recent pre-print [1] from Jain et al. with strongly worded claims against the experimental results in our DiffDock paper [2]. We initially declined to respond as we saw that this preprint contained falsehoods, misleading comparisons, seemingly deliberate…
📝New preprint! chemrxiv.org/engage/chemrxi… In "Widespread misinterpretation of pKa terminology and its consequences", we discuss systematic misinterpretion of data due to a disconnect with naming conventions used by chemists. This leads to errors in data and predictive models.
For my 5 followers: my first paper of my PhD was recently published! In this work, we compile new data for ionic solvation, and use these to develop corrections that reduce mean absolute errors by ~60%. Read about it here: pubs.acs.org/doi/10.1021/ac…
Jonathan Zheng retweeted
@jonwzheng and I wanted to convert IUPAC names into SMILES strings using @dan2097 's OPSIN, but inside a Python script - now we can, using py2opsin! Available now on PyPI, no dependencies, pre-packaged with OPSIN. Visit our GitHub for more info: github.com/JacksonBurns/p… #compchem
Jonathan Zheng retweeted
sǝʌɐǝן ɟo ǝsnoɥ pǝɥsıuıɟ ʇsnɾ
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