Aditya Savara

Mid-career & former ACS CATL Program chair. Here to post about papers. If you follow me and engage (heart, retweet, reply) I will post more tweets like them.

[Aditya Savara @ASavaraScience]

🖥 New Free SciEng Software! When experiment and prediction do not match, what do you do? Get CheKiPEUQ ! 💥🥽🧪🔍https://t.co/MooIistbUN #CheKiPEUQ #Python #compchem #openscience #opensource @SciPyTip @realpython https://t.co/IUv1rtHdpj https://t.co/Jz0TggGGOr ✅

[Aditya Savara @ASavaraScience]

A Chemist Chats with ChatGPT. Fun! Great question choices.

https://t.co/MgF91NfDPn

[Aditya Savara @ASavaraScience]

@johnkitchin It seems that this is like what is mentioned at the end of your video, "optimal sample selection". In the PEUQSE BPE-DOE, the predicted information gain is used to guide which set of conditions should be measured to reduce uncertainty in the model parameters.

[Aditya Savara @ASavaraScience]

@johnkitchin Nice addition to PYCSE. True Bayesian Design of Experiments is in PEUQSE (it is coincidence that the name is similar to PYCSE). Example13doe https://t.co/MlRgx8pR8q

[Aditya Savara @ASavaraScience]

@johnkitchin This exists, though most tools are not user friendly enough in my view. Dwork is one is by David Rogers of OLCF. here is his staff page https://t.co/754hENUvl7, here is the software https://t.co/tn2nQ7Qk94

[Aditya Savara @ASavaraScience]

The McMurry Organic Chemistry Textbook is going to be open access and free starting Fall 2023, through OpenStax.

[Inside Higher Ed @insidehighered]

A popular chemistry book's jump from a publishing titan to an OER pioneer could be pivotal for the open access movement. For the author, it's also a fitting tribute to his late son. #HigherEd #AcademicTwitter https://t.co/XqoHDYg80j

[ACS CATL Division @ACSCATLDivision]

The rise of open source software has reached ACS CATL. Open source software workshops will be held at the ACS 2022 Fall National Meeting. Click to see the software list and register! https://t.co/RcgecMoelB

[Aditya Savara @ASavaraScience]

@micahgoldblum @MaximZiatdinov For what Micah described, I would suggest either last author, or second last author with corresponding. I have had cases where I told postdocs they deserved such and given it to them -- even without them asking.

[Aditya Savara @ASavaraScience]

@MaximZiatdinov I disagree but have a more complex solution that others here may have already noted. I think that all papers should require authors to state their approximate % contribution (like 20% +/-5%). Two percents: work% + conceptualization%. Work includes writing.

[Svetlana Mintova @SMintova]

Unlocking the Potential of Hidden Sites in Faujasite: New Insights in a Proton Transfer Mechanism https://t.co/MgcR93qYJc

[Svetlana Mintova @SMintova]

Hydroxyl environments in zeolites probed by deuterium solid-state MAS NMR combined with IR spectroscopy - now published in Inorganic Chemistry Frontiers https://t.co/uxQfbyNXQK

[Aditya Savara @ASavaraScience]

@DrYGChung @chhendon The additional details change the story. My advice is that you should find out why the student felt it was a good idea, why the student did not come to you to ask about it before investing more than a few hours, and to give the student patient advice.

[Aditya Savara @ASavaraScience]

This is a very important paper. With the right architecture, voltage can modulate the extent of static e- or h+ within catalysts, and thereby change the rxn energy diagram - not just the rate. This could lead to on-the-fly tunable, programmed, catalysis. https://t.co/DV3gd3MMno

[Aditya Savara @ASavaraScience]

@pauldauenhauer @JBuriak @cathleencrudden @ACSCatalysis @ACSPublications I support the red color. Red is for alert. Not for "bad". Stop signs are not bad, but are important to see. I don't want to miss it if there is a correction.

[Aditya Savara @ASavaraScience]

@chemnetworks Putting together an undergraduate lesson plan with KMCOS (and making it more windows compatible) are both on my to-do list, hopefully for in the next year.

[Aditya Savara @ASavaraScience]

@chemnetworks For Kinetic Monte Carlo, KMCOS is python based but currently pretty much only works on linux. For MCMC, there is PEUQSE which does work well on windows. https://t.co/MlRgx8pR8q

[Aditya Savara @ASavaraScience]

@NuclearQuaffle If an advisor ever tried to discourage a graduate student from taking FMLA leave (which definitely does happen) that would be the opposite of supportive. I have generally seen advisors be encouraging of taking FMLA, which is being supportive.

[Aditya Savara @ASavaraScience]

@NuclearQuaffle "Hours expected per week" is a different topic from "advisors being supportive of graduate students having children during graduate school." I think it would be a violation of federal law to change the "hours expected per week". Supportive means "FMLA leave is no problem!"

[Aditya Savara @ASavaraScience]

@fxcoudert But I certainly agree that stating they were recommended reviewers was a "faux pas". It would have been better to just say something like "My paper on ___ was just published, and I thought you may be interested in it. Best Wishes, ____."

[Aditya Savara @ASavaraScience]

@fxcoudert My experience is that a minority of journals inform me (or maybe filtered out of inbox). So I'd find that email useful. Many "potential reviewers" are my contemporaries, so I'd oppose the idea that I never contact them, or email them my new papers to make them aware. But