Teresa Head-Gordon Lab

Congrats to Eric Yuan for his first publication with the group!

Why use BFGS when you can have the full Hessian? Transition state refinement needs Hessian info—hard to get with DFT, but not with ML potentials! Just take the second derivative, no special training required. More details: doi.org/10.1038/s41467…

Fresh out of the arxiv! In this work, we (Joe, @dyushag , Dorian, and myself @thg_lab ) used supervised fine tuning (SFT) and direct preference optimization (DPO) to modify Llama 3.1 into a chemical language model. See more details here: arxiv.org/abs/2409.02231 (1/4)

🎙️ Our very own Dr. THG dives into "The Ethics of Emerging Technology: The Era of Artificial Intelligence" on this insightful podcast episode. Explore the critical role of ethics in AI with us! 🔗 buzzsprout.com/1204337/152854… #ArtificialIntelligence #EthicsInTech

Organized together with @thg_lab @GiEmmePi1 @GroupParrinello @mhg_group & Vanda Glezakou, with the support of @cecamEvents @IITalk and sponsored by CASALE (casale.ch)

We are delighted to host our lab alumni @Mejohnson81 for the physical chemistry seminar @UCB_Chemistry. We really enjoyed the lunch and the talk! Hope to see your new research progress soon.

Farewell #EuroQSAR selfie with @fiona_chembot and warmest congrats to her for winning the best prize award🏆

From the South Side of Chicago to Berkeley, California with Stops in Between. An Autobiography of a true legend @UCB_Chemistry. Quoting my favorite sentence: "Advice ... is to be understood and appreciated, but you must make the final judgments..." pubs.acs.org/doi/10.1021/ac…

Many experimentally known high-pressure ice phases are structurally very similar. In a new paper nature.com/articles/s4146… we combine a ML potential and statistical mechanics to reveal the nature of phase boundaries and suggest novel solid-solid transition mechanisms.

Today we're pleased to share this infographic NewtonNet by the @thg_lab. Check out the full paper #openaccess here: doi.org/10.1039/D2DD00… #compchem #machinelearning

Hello new home for the next few years 👋 #Berkeley

If you're following this ongoing back and forth happening in the chemical literature, the latest rebuttal to the below has just been published in @JPhysChem Letters pubs.acs.org/doi/10.1021/ac…

Former MolSSI Software Fellow @chenru_duan just successfully defended his PhD @MIT under the direction of Prof. Heather Kulik. We congratulate him on this accomplishment and wish him every success as he begins his professional career!

@aekert @stevendengue I was a postdoc there and all I can say it was a dream place to be doing science

“basic research is the foundation on which all technologic advances rest” nature.com/articles/s4225…

Although this is firmly grounded in the context of the physical sciences, the conceptual analysis around, e.g. renaming buildings, is excellent and applicable to many domains.

Thanks for contributing to these efforts. I was really disappointed to attend a Telluride workshop last month at which Krylov and others were offered another platform to share their regressive and harmful talking points. "Free speech" is not the same as consequence-free speech

@qchemprof @A_Aspuru_Guzik @hphratchian @mhg_group @RommieAmaro, Roald Hoffman, @parishcarol, @thg_lab, Christina Payne, and Troy Van Voorhis

Thanks to Herbert et al. including @hphratchian @mhg_group @A_Aspuru_Guzik. It was needed. We shouldn't have to justify or explain why we should all be decent human beings. pubs.acs.org/doi/10.1021/ac…