Rohit Goswami

Now out in full print glory @ACSPublications @JCIM_ACS pubs.acs.org/doi/10.1021/ac… Glad to have worked with Amrita Goswami and Jayant Singh on this. dseams.info

@ChemEurope + friendly cover feature @ …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/cp…

#ChemPhysChem Finding transition states just got faster! @rg0swami & Prof. Jónsson use Optimal Transport to stabilize Gaussian Process searches. New method offers true wall-time efficiency, reducing costs by ~50% for complex energy landscapes. #openaccess …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/cp…

There's still time to submit an abstract to FortranCon 2025. What are you waiting for? events.fortrancon.org/event/1/ Final submission deadline is September 12.

#ChemAsianJ @Debabra59832405, @rg0swami, @SonalyGoswami, @ashwini_rawat & team demonstrate a new tool, FTL-IM, for #fragrance analysis - A new metric for quantitative, model-free analysis • onlinelibrary.wiley.com/doi/10.1002/as…

@costa_p :'D depending on the sophistication of the "code" in question a lot of them emit NaNs and "soldier on" (especially for machine learning)

Unsolicited advice, not a bad idea to add this 👇 when running on shitty machines. Welcome! #fml 😡

@SterlingBaird1 I'd be in for it.

Who would be interested in participating in a hackathon for Bayesian optimization focused on chemistry and materials science applications?

@pauldauenhauer This is cultural. Try not to paint with a broad brush.

@SmitBerend @kmjablonka Isn't the real problem trusting the results on unknown / new data? The fact that the LLMs can very confidently predict rubbish very easily didn't seem to be covered in any detail..

Large-language models will change #CHEMISTRY. See 15+ examples of answers to chemical questions. What is common to those: @kmjablonka et al have near zero knowledge but we could fine-tune #GPT3 to get models that do better than the state of the art. rdcu.be/dxZ3x

High-order finite element method for atomic structure calculations authors.elsevier.com/a/1iHVy_FEhOCji Finally out with @OndrejCertik @isuru_f and other co-authors (who I am not sure are on X, tag them if they are)

LFortran compiles dftatom, current status: 4/10 towards beta. lfortran.org/blog/2023/10/l…

This is an OpenPGP proof that connects my OpenPGP key to this Twitter (X) account. For details check out keyoxide.org/guides/openpgp… my OpenPGP key: openpgp4fpr:74b1f67d8e43a94a755407689ccce36402cb49a6]

@thegautamkamath This is pretty toxic and sets them up for failure. Research takes time, and letting students feel like a set problem to be solved is the same as a fully fleged paper, is a misake. Undergraduates could and should focus on engineering skills instead of working "on a paper".

For undergrads interested in ML, I view my responsibility as trying to help them get a publication before they apply for grad school. If they are just curious to try out research but are too senior, I turn them down. It's a sad state of affairs all around.

Thank you @sovtechfund for the generous funding of @fortranlang and @lfortran. We are excited to get started!

LPython is in GitHub trends today. That has never happened for me before! github.com/trending

Wrote something close to work after a while: rgoswami.me/posts/cpp-libr…

Python 3.7 reached the end of its life today. 🎉 Here are some Python 3.8 features you can now embrace in your open source code: • cached_property • self-documenting f-string expressions • walrus operator • positional-only args • passing dictionaries to reversed() #Python

LFortran Breakthrough: Now Building Legacy and Modern Minpack lfortran.org/blog/2023/05/l…

@ProfMaxNew Undergraduate overconfidence. As part of most curricula people write some half-baked parser to a toy language and imagine its all done and dusted.

When did we as a CS community decide that parsing was a "solved" problem? It's a very common sentiment so I wonder if it originates from a source we can actually identify

Great news! My article, "Quality assessment of the commercially available alcohol-based hand sanitizers with femtosecond thermal lens spectroscopy" has just been accepted for publication in the Open Access journal @PeerJAnalytical