ACH@ORNL retweeted
we're hiring motivated Postdoc @ORNL, the largest @doescience lab to develop integrated computational models in biophys, chem & mat. Collaborate with experts and contribute to DOE's missions. #postdocposition #modelingandsimulation #AI #deeplearning #HPC
lnkd.in/d6MXQSkq
we're hiring motivated Postdoc @ORNL, the largest @doescience lab to develop integrated computational models in biophys, chem & mat. Collaborate with experts and contribute to DOE's missions. #postdocposition #modelingandsimulation #AI #deeplearning #HPC
lnkd.in/d6MXQSkq
IDPs are special classes of proteins that lack fixed 3D structure but responsible for important biological functions (like DNA regulation or cell signaling). check out the new methodology that @ORNL scientists devised to study their structure-function biorxiv.org/content/10.1101/…
ACH@ORNL retweeted
Frontier enables the development of new algorithms that can uncover valuable information to help prevent and treat serious medical conditions. #ExascaleDay #DiscoverFrontier @ORNL @OLCFGOV
ACH@ORNL retweeted
STUDENTS: Come for world-leading #polymer science! Stay for the university and national laboratory experience! Learn with experts from @ArtsSciencesUT @ORNL @UTKnoxville news.utk.edu/2022/09/06/ut-l…
check out our new work on #drugdiscovery by #Artificial_Intelligence for 'Automating Genetic Mutations to create novel molecules with desired properties while going beyond point mutations & ensuring genetic optimization' at
@ORNLComputing
(link: ieeexplore.ieee.org/abstract…)
ALT Strategy to use a masked language model to mutate molecule sequences. First, a given molecule is tokenized (i.e. split into commonly occurring subsequences). Second, certain tokens are masked. Finally, the masked language model ranks possible replacements for the mask based on neighboring tokens, providing possible mutations.
ACH@ORNL retweeted
An ORNL research team used @OLCFGOV’s Summit to model previously unexplored areas of the SARS-CoV-2 ‘spike’ protein and reveal potential pathways for inhibiting COVID-19. ornl.gov/news/supercomputing…
ACH@ORNL retweeted
The #Exascale Computing Project is proud to have contributed support to this excellent work!
An ORNL research team used @OLCFGOV’s Summit to model previously unexplored areas of the SARS-CoV-2 ‘spike’ protein and reveal potential pathways for inhibiting COVID-19. ornl.gov/news/supercomputing…
ACH@ORNL retweeted
Using @OLCFGOV to do impactful science @ACHSatORNL @ORNLComputing, thanks to COVID-19 High Performance Computing Consortium ornl.gov/news/supercomputing…
interested to know more about 'Machine Learning in Computational Chemistry'? listen to our own @ORNL's
@debsindhu 's talk on 'Deep Predictive Visual Proteomics' at 11.10am CST on Saturday (11/13/2021) at
@sermacs2021
sermacs2021.org
ACH@ORNL retweeted
Cincinnati Children's - $10M Investment from Cincinnati Children’s Launches Ambitious Mental Health Mission @ORNL @ORNLComputing @ACHSatORNL @anuj_kapadia scienceblog.cincinnatichildr…
ACH@ORNL retweeted
What if a #MentalHealth growth chart could show which teens were most likely to attempt #suicide? New Trajectories project from @CincyChildrens will harness the power of one of the world’s fastest #supercomputers to find out. @ORNL #anxiety #depression bit.ly/302yoDF
check out our @ACHSatORNL's recent work to know more about dynamics of class A β-lactamases in long standing collaboration with @School_Pharmacy at frontiersin.org/articles/10.…
check out our new work on detailed dynamic atomistic investigation of the oxygenated and deoxygenated states of hexameric hemocyanin from horseshoe crab using #AI driven explicit solvent MD simulations with @ACHSatORNL at @ORNL and @School_Pharmacy frontiersin.org/articles/10.…
ACH@ORNL retweeted
Invited Talk by Dr. Debsindhu Bhowmik, Computational Scientist, Computational Science and Engineering Division (CSED), Oak Ridge National Laboratory, USA
Title: “Deep Predictive Visual Proteomics”
Date & Time: July 28, 2021 at 4:00 PM
@ACHSatORNL researchers of @ORNLComputing at @ORNL opens new frontier to search and generate new (drug) molecules by employing #AI on #HPC platform - valuable tool towards exploring (bio-)chemical space and optimizing compounds for a desired functionality. csed.ornl.gov/highlight/usin…
ALT Training runs with molecules of 20 atoms or less. Results are shown for control (blue) and drug replacement with recombination (green). (a) Histogram showing number of new molecules produced in control run for different drug-likeness scores. (b) Histogram showing number of new molecules produced in our approach using updates to the training data for different drug-likeness scores. (c) A few sample new molecules from the drug replacement with recombination run.
ACH@ORNL retweeted
Our newest paper on GPU accelerated Monte Carlo for scatter estimation in CT is out.
The new article is out! This manuscript (with @ehsanabadi1, Paul Segars, @anuj_kapadia @EhsanSamei) describes the development and validation of a GPU-accelerated Monte Carlo framework for estimation of scatter in CT for virtual imaging trials.
iopscience.iop.org/article/1…
ACH@ORNL retweeted
ORNL has modeled the spike protein that binds the novel #coronavirus to a human cell for better understanding of the dynamics of #COVID19. #NatLabsInTheFight ornl.gov/news/computing-mode…
ACH@ORNL retweeted
The COVID-19 pandemic presented a staggering challenge to the scientific community. @ENERGY created the National Virtual Biotechnology Laboratory to draw on the expertise of our national labs. Learn more about the NVBL's accomplishments: science.osti.gov/-/media/nvb…
ALT Scientific image of the virus that causes COVID-19, a sphere with yellow and red spikes sticking out of it