Sandip Giri

Computational applied chemistry research scholar @A_Anoop_A

[Daniel Hnyk @hnykda]

LiteLLM HAS BEEN COMPROMISED, DO NOT UPDATE. We just discovered that LiteLLM pypi release 1.82.8. It has been compromised, it contains litellm_init.pth with base64 encoded instructions to send all the credentials it can find to remote server + self-replicate. link below

[V. Ramgopal Rao, Ph.D. @ramgopal_rao]

A recent study (shared below) reminded me that 𝐰𝐡𝐚𝐭 𝐦𝐚𝐤𝐞𝐬 𝐚 𝐏𝐡𝐃 𝐬𝐭𝐮𝐝𝐞𝐧𝐭 𝐡𝐚𝐩𝐩𝐲 𝐢𝐬 𝐧𝐨𝐭 𝐩𝐮𝐛𝐥𝐢𝐜𝐚𝐭𝐢𝐨𝐧𝐬 𝐨𝐫 𝐬𝐭𝐢𝐩𝐞𝐧𝐝𝐬, 𝐛𝐮𝐭 𝐠𝐨𝐨𝐝 𝐬𝐮𝐩𝐞𝐫𝐯𝐢𝐬𝐢𝐨𝐧.

Over the years, I have supervised 53 PhD students, and I can say with conviction that 𝘁𝗵𝗲𝗿𝗲 𝗶𝘀 𝗻𝗼 𝘀𝗶𝗻𝗴𝗹𝗲 𝘀𝘂𝗽𝗲𝗿𝘃𝗶𝘀𝗼𝗿𝘆 𝘀𝘁𝘆𝗹𝗲 that works for all. Each student is different, and every PhD journey has its ups and downs.

With some students, I spent a disproportionate amount of time helping them gain confidence. With stronger ones, my role was to 𝗴𝘂𝗶𝗱𝗲 𝘁𝗵𝗲𝗺 𝘂𝗻𝘁𝗶𝗹 𝘁𝗵𝗲𝘆 𝗳𝗼𝘂𝗻𝗱 𝘁𝗵𝗲 𝗿𝗶𝗴𝗵𝘁 𝗽𝗿𝗼𝗯𝗹𝗲𝗺 𝗮𝗻𝗱 𝗯𝗲𝗰𝗮𝗺𝗲 𝘀𝗲𝗹𝗳-𝗱𝗿𝗶𝘃𝗲𝗻.

𝗘𝗺𝗽𝗮𝘁𝗵𝘆 𝗺𝗮𝘁𝘁𝗲𝗿𝘀. Unless a student gets genuinely interested in what he or she is doing, great work rarely happens.

A good 𝘀𝘂𝗽𝗲𝗿𝘃𝗶𝘀𝗼𝗿 𝗺𝘂𝘀𝘁 𝗮𝗹𝘀𝗼 𝗵𝗮𝘃𝗲 𝗴𝗼𝗼𝗱 𝗿𝗲𝗹𝗮𝘁𝗶𝗼𝗻𝘀𝗵𝗶𝗽𝘀 𝘄𝗶𝘁𝗵 𝗰𝗼𝗹𝗹𝗲𝗮𝗴𝘂𝗲𝘀. I never restricted my students from seeking advice from other faculty. In fact, I always encouraged it and built a network they could freely approach. I also followed an 𝗼𝗽𝗲𝗻-𝗱𝗼𝗼𝗿 𝗽𝗼𝗹𝗶𝗰𝘆 - any student could walk into my office anytime for advice.

I never had a lab of my own in any institution I worked at. Instead, I built common labs, shared by all, to promote collaboration and collective ownership. I have always believed that the 𝗯𝗲𝘀𝘁 𝗿𝗲𝘀𝗲𝗮𝗿𝗰𝗵 𝗲𝗻𝘃𝗶𝗿𝗼𝗻𝗺𝗲𝗻𝘁𝘀 𝗮𝗿𝗲 𝘁𝗵𝗼𝘀𝗲 𝘄𝗵𝗲𝗿𝗲 𝗽𝗲𝗼𝗽𝗹𝗲 𝗮𝗻𝗱 𝗳𝗮𝗰𝗶𝗹𝗶𝘁𝗶𝗲𝘀 𝗮𝗿𝗲 𝘀𝗵𝗮𝗿𝗲𝗱, 𝗻𝗼𝘁 𝗼𝘄𝗻𝗲𝗱.

I have always taken 𝗽𝗲𝗿𝘀𝗼𝗻𝗮𝗹 𝗿𝗲𝘀𝗽𝗼𝗻𝘀𝗶𝗯𝗶𝗹𝗶𝘁𝘆 𝗳𝗼𝗿 𝗲𝗻𝘀𝘂𝗿𝗶𝗻𝗴 𝘁𝗵𝗮𝘁 𝗺𝘆 𝗣𝗵𝗗 𝘀𝘁𝘂𝗱𝗲𝗻𝘁𝘀 𝗳𝗶𝗻𝗱 𝘁𝗵𝗲𝗶𝗿 𝗳𝗶𝗿𝘀𝘁 𝗷𝗼𝗯 𝗮𝗳𝘁𝗲𝗿 𝗴𝗿𝗮𝗱𝘂𝗮𝘁𝗶𝗼𝗻. Since most of them worked on industry-supported projects, this was never a problem.

Nearly 90% of my PhD students wrote their first peer-reviewed paper with me.

Unlike in the US, where professors often get students with prior research experience, 𝗶𝗻 𝗜𝗻𝗱𝗶𝗮 𝘄𝗲 𝘄𝗼𝗿𝗸 𝘄𝗶𝘁𝗵 𝗿𝗮𝘄 𝘁𝗮𝗹𝗲𝗻𝘁 𝗮𝗻𝗱 𝗵𝗲𝗹𝗽 𝘀𝗵𝗮𝗽𝗲 𝘁𝗵𝗲𝗺 𝗶𝗻𝘁𝗼 𝗰𝗮𝗽𝗮𝗯𝗹𝗲 𝗿𝗲𝘀𝗲𝗮𝗿𝗰𝗵𝗲𝗿𝘀. Faculty in Indian institutions (at least in the institutions where I worked so far - IIT Bombay, IIT Delhi and BITS Pilani) often put in far more time and effort per student than many of our counterparts abroad.

The 𝗿𝗲𝗮𝗹 𝗿𝗲𝘄𝗮𝗿𝗱 𝗰𝗼𝗺𝗲𝘀 𝗳𝗿𝗼𝗺 𝘀𝗲𝗲𝗶𝗻𝗴 𝘀𝘁𝘂𝗱𝗲𝗻𝘁𝘀 𝘁𝗿𝗮𝗻𝘀𝗳𝗼𝗿𝗺 𝗶𝗻𝘁𝗼 𝗰𝗼𝗻𝗳𝗶𝗱𝗲𝗻𝘁 𝗿𝗲𝘀𝗲𝗮𝗿𝗰𝗵𝗲𝗿𝘀, 𝗶𝗻𝗻𝗼𝘃𝗮𝘁𝗼𝗿𝘀, 𝗮𝗻𝗱 𝘁𝗲𝗮𝗰𝗵𝗲𝗿𝘀. That makes everything worthwhile.

[Ben Blaiszik @BenBlaiszik]

🔥Today we're excited to announce a major milestone for the machine-learned interatomic potential (MLIP) ecosystem: TorchSim is moving to community ownership and governance through a partnership with Radical AI and the open-source community!

MLIPs have become critical computational tools for materials discovery. These models predict atomic forces orders of magnitude faster than traditional methods with high accuracy - bridging the gap between DFT and MD. But, the MLIP ecosystem has been fragmented. Each new MLIP requires custom integration code, and the existing simulation engines aren't built for GPU-native workflows. As such, research teams are currently spending too much time on infrastructure instead of discovery.

TorchSim changes this. It's an atomistic simulation engine built for the AI era, offering faster batched inference, full GPU utilization, and perhaps most importantly, a unified interface across model architectures enabling rapid prototyping and model swapping.

Our team at @UChicago and @argonne, is proud to help facilitate TorchSim’s development and growth as an open source community. Special thanks to @radicalai, who invested in and built the software. The original development team, including Abhijeet Gangan, Orion Archer Cohen, @jrib_ , Rhys Goodall, Adeesh Kolluru, Stefano Falletta, and Curtis Chong, built something special, and we want to ensure their work not only continues to serve the community but grows. A special shoutout to Radical AI founders Joseph F. Krause (@josephfkrause) and Jorge Colindres (@colindresj_) for making this transition not only possible but continuing to build with the community. 🙌

But, for more success we now need your help!
🔷 MD practitioners: Build examples, tutorials, and benchmark your workflows
🔶 ML engineers: Integrate new MLIP architectures and optimize GPU utilization
🔷 Computational scientists: Implement integrators, optimizers, and simulation methods
🔶 Everyone: Help us document and build this ecosystem along with the Hugging Face AI for Science community (@cgeorgiaw).

Thanks to the many community contributors already pushing this forward, including Thomas Loux, Ryan Liu, J Kian Pu, Filippo Bigi, Stefan Bringuier, Ph.D. , Myles Stapelberg, Yutack Park, John Gardner, Guillame Fraux, Chuin Wei Tan, and Timo Reents.

This is just the beginning. With your help, we see a future where these models are as easy to use in your research as LLMs today and help drive materials discovery across the world.

[Sandip Giri @SGChemExplorer]

@mayachemie @JPhysChem congratulations!

[Sandip Giri @SGChemExplorer]

@NicholasRuncie @andrewwhite01 Thanks! STOUT is not accessible now. Also, it is not perfect for radical or carbene systems.

[Sandip Giri @SGChemExplorer]

@andrewwhite01 @NicholasRuncie Is there any standard tool for conversion from SMILES to IUPAC name?

[Sandip Giri @SGChemExplorer]

@mayachemie @ChemCommun congratulations!

[Microsoft Research @MSFTResearch]

Microsoft researchers introduce MatterGen, a model that can discover new materials tailored to specific needs—like efficient solar cells or CO2 recycling—advancing progress beyond trial-and-error experiments. https://t.co/z9yOaV7VGo

[Anoop A @A_Anoop_A]

New in Angewandte Chemie! 🚀 Lattice modulation boosts #TADF - driven PLQY of #SilverClusters to near-unity! Thanks, @DiSun83 for collaboration & @Sayan98_iitkgp for #compchem work. Read more: https://t.co/Iu1AWaWwYP #Photoluminescence #SilverClusters

[Andrew White 🐦‍⬛ @andrewwhite01]

About 75% of doing a PhD is getting your python environment set-up

[Sandip Giri @SGChemExplorer]

@debankur_rivu @UMDBioChemPhys congratulation Debankur da

[Tansu Yegen @TansuYegen]

🤖 BrainBridge, the first head transplant system, uses robotics and AI for head and face transplants, offering hope to those with severe conditions like stage-4 cancer and neurodegenerative diseases…

[Tim Duignan @TimothyDuignan]

So the race is really heating up to build a truly universal force field. This is one of those powerful ideas that people in the field of molecular simulation have been dreaming about for decades. What exactly is it and how far away are we? 1/n

[Prof. Lee Cronin @leecronin]

A day in the life of digital chemistry & chemputation. This is the future for chemistry! @chemifyX

[Prof. Lee Cronin @leecronin]

Can machine learning models learn how to generate electron densities? Yes! https://t.co/8ygYlCAjaO

[Science girl @sciencegirl]

What bioluminescence looks like In the rain

[Kathy Y. Wei, Ph.D. @KathyYWei1]

Design a protein with 310 CoPilot

[The Journal of Immaterial Science @JImmatSci]

BREAKING NEWS
The 2023 #NobelPrize in Chemistry has been awarded to Walter White for promoting an understanding of synthetic organic chemistry to the general public. This unprecedented selection is bound to spark controversy, but Walter is/was an undeniably inspiring figure...

[Sandip Giri @SGChemExplorer]

@dhabaldebdas @IITGuwahati congratulations

[Joaquin Barroso @joaquinbarroso]

(Justo because these never get old)
PBE0 - B3LYP - ωB97X-D