Direct of Software @entosai, formerly QCArchive.molssi.org, @molssi_nsf, @psi_code, and opt_einsum
Joined July 2017
- Tweets 706
- Following 113
- Followers 728
- Likes 1,310
52 Photos and videos
Daniel G A Smith retweeted
16 Nov 2022
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/
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Daniel G A Smith retweeted
16 Jul 2022
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/scipy-2…
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Daniel G A Smith retweeted
6 Jul 2022
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-zhang-joi…
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Daniel G A Smith retweeted
29 Jun 2022
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_tor…
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Daniel G A Smith retweeted
22 Jun 2022
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
20 Jun 2022
We’ve got a new blog post out, from Pavan Behara, highlighting our QC dataset infrastructure and life cycle and how OpenFF interacts with quantum chemistry datasets. openforcefield.org/community…
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Daniel G A Smith retweeted
20 Jun 2022
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/a… @EdinburghChem @ResearchSoftEng
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Daniel G A Smith retweeted
10 Feb 2022
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.
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2 Feb 2022
Awesome to see Lori and @PSI_Code describe distributed computing and abstraction layers for reproducible procedures in quantum chemistry!
1 Feb 2022
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_8Sy…
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Daniel G A Smith retweeted
1 Feb 2022
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_8Sy…
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Daniel G A Smith retweeted
25 Jan 2022
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
5 Jan 2022
The call for abstracts for #SciPy2022 is open! The submission deadlines for Talks and Posters is February 11 and February 15 for Tutorials scipy2022.scipy.org/
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Daniel G A Smith retweeted
25 Jan 2022
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/10.1101/… (1/8)
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Daniel G A Smith retweeted
18 Dec 2021
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.
17 Dec 2021
Everyone wants to train models, no one wants to create data. When was the last time you labeled/collected data yourself to train a model? :)
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Daniel G A Smith retweeted
19 Nov 2021
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
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Daniel G A Smith retweeted
12 Nov 2021
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
12 Nov 2021
I'm just gonna leave this here for now.
More next week @Supercomputing
Sound on.
#COVIDisAirborne
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Daniel G A Smith retweeted
10 Nov 2021
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…\
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Daniel G A Smith retweeted
9 Nov 2021
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
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Daniel G A Smith retweeted
9 Nov 2021
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/…
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Daniel G A Smith retweeted
5 Nov 2021
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/10.1021…
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Daniel G A Smith retweeted
4 Nov 2021
thanks, I have just used @EntosAI in my new lectures to show vibrations of molecules.
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