Daniel G A Smith

This year’s Psi4 Developers’ Conference, PsiCon 2022, will take place in Blacksburg, VA, on Dec 9 and 10 at the Inn at Virginia Tech. Registration is available at the Psi website. psicode.org

And here are the raw PNGs for #SciPy2022 trading cards done by @quansightai . We'll be likely design more this week-end during the sprints github.com/Quansight/scip…

We are incredibly excited to announce the appointment of veteran biotech exec Chao Zhang as Entos Chief Scientific Officer. Chao's recruitment heralds the transition of Entos from a discovery-stage to a clinical-stage AI-driven biotech. entos.ai/blog/chao-zhan…

Wanted to highlight an optimizer, by Xi-Lin Li, which I believe is the most promising way to get second-order methods into ML, but I think didn't get much attention because it came from a lone signal-processing researcher rather than an ML lab. github.com/lixilinx/psgd_… (1/5)

Check out this blog post on how @openforcefield makes efficient use of @github, @MolSSI_NSF QCArchive, and a variety of compute resources to generate quantum chemical datasets for next-generation molecular mechanics force fields. Very proud to be a part of this effort! #compchem

There is still time to apply for an OpenMM Research Software Engineer role in my group. Get in touch if you want to help shape the future of biomolecular simulations with @openmm_toolkit ! Details at julienmichel.net/lab/media/atta… @EdinburghChem @ResearchSoftEng

We’re hiring a Senior Software Engineer to advance our core mission of accelerating small molecule drug discovery at Entos! The candidate will play a leadership role in identifying new software technologies, ensuring ecosystem robustness, and driving development best practices.

Awesome to see Lori and @PSI_Code describe distributed computing and abstraction layers for reproducible procedures in quantum chemistry!

We are highlighting talks/tutorials from MolSSI’s recent workshop on HPC in Computational Chemistry & Materials Science. The first is from @LoriMBurns on "11 Simplifying Multilevel Quantum Chemistry Procedures through Psi4 and QCArchive." youtube.com/watch?v=mNkp_8…

@SternChaya @janhjensen @SciPyConf @LTalirz This is amazing. I remember trying to get this off the ground with you years ago. Congratulations on getting it done!

This year @SciPyConf is having a chemistry & materials science track co-chaired by @LTalirz and myself. If you are doing interesting chemistry with Python we want to hear from you! Consider submitting an abstract! #compchem

Really excited to finally share our work on capturing non-local through-bond effects in torsion parameters using fractional bond orders @JessMaat @dga_smith @dotsdl @davidlmobley @jchodera biorxiv.org/content/10.110… (1/8)

We've been doing very large numbers of QM calculations to create data sets for AI models to facilitate force field development. Finding @PSI_Code to be of great utility for these calculations.

After months of pandemic related delays, our lab had finally installed the most important instrumentation! Now, we could work for real: turn coffee into papers 😎 #AcademicTwitter #AcademicChatter #compchem

So proud of our incredible team for being selected as #GordonBell finalists @Supercomputing for our contributions in modeling the #COVID19 virus in aerosol with OrbNet predictions 👏 What an incredible collaboration! #COVIDisAirborne

The MolSSI's QCArchive Project is seeking a postdoctoral associate to advance the capabilities of QCA in the area of machine learning as applied to biomolecular simulation. See the job description here: careers.pageuppeople.com/968/cw/en-us/j…\

Entos is transforming drug discovery with NVIDIA AI-powered molecular simulation. Entos's OrbNet requires 30X less data to train a model for molecular drug discovery with quantum accuracy and 100X fewer experiments to find promising drug compounds. #GTC21 nvda.ws/3bNPEyu

Our Cofounder and CEO, Tom Miller will be giving an exciting talk at @NVIDIAHealth #GTC21 about the integration of OrbNet in the Entos platform to accelerate drug discovery ⚛️ 
Save the date for this Wednesday 11/10 at 9am PST! Register for free here 👇 events.rainfocus.com/widget/nvidia/…

Former MolSSI Software Fellows @Caitlin_Bannan, @SternChaya, former Software Scientist @dga_smith, and current MolSSI Associate Lee-Ping Wang (+ others) are co-authors of a new pub describing the new Parsley small-molecule force field. Have a look! pubs.acs.org/doi/abs/10.102…

@EntosAI thanks, I have just used @EntosAI in my new lectures to show vibrations of molecules.