The MolSSI QCArchive project is happy to announce our first web application during the MolSSI Machine Learning workshop! Fully curated, extensible, and homogenized datasets for quantum chemistry machine learning. qcarchive.molssi.org/apps/ml_datase… #MLCHEM #compchem

Happy Monday Hokies! Join us this Friday, Dec. 6th as we wrap up our Highlands in Chemistry seminar series with Dr. Tom Miller from CalTech. He will be discussing Classical and Machine-Learning Methods for Quantum Simulation at 2:30pm in HHN 140. See you there!

The QCArchive Team is excited to announce the Benchmark Datasets WebApp. Understand the accuracy of quantum chemistry methods across a wide range of literature-standard benchmarks. qcarchive.molssi.org/apps/reaction_…

Read the latest from Miller Group Caltech. This #JACSPerspective describes the development and application of a coarse-grained simulation approach to elucidate the role of Sec translocon in nascent protein biosynthesis. acspubs.co/Uze750yVRyX

The MolSSI seeks Software Scientists in quantum chemistry, biophysics, and materials science. Consider joining an interdisciplinary team developing state-of-the-art software frameworks like the QCArchive! qcarchive.molssi.org careers.pageuppeople.com/968/cw/en-us/j…

⚡️ Since the public release of Envision, we've loved seeing you all experience a new type of interactivity with quantum chemistry. 📽️ Check out the first in a series of videos highlighting the many features available in Envision! Full video: youtu.be/WUABhpuXEsU 1/2

'On the role of gradients for machine learning of molecular energies and forces' by Anatole von Lilienfeld and 🚀 Anders Christensen NCCR-MARVEL hits 1500 downloads! bit.ly/3dX9bNs #MachineLearning #compchem #quantum #BigData #neuralnetworks #datascience

🔎 Investigate the potential energy surface of molecules using the coordinate scan tool in Envision. 🎥 In this video, we use it to calculate the inversion potential of ammonia. Full video: youtu.be/8GXWuIr6KBM #CompChem #EntosEnvision

Explore how changes in molecular geometry effect bond strength using the geometry editor and bond order tools in Envision 📏 🛠 Check out our new video on our YouTube channel: youtu.be/U7diG0wccVQ #CompChem #EntosEnvision

MolSSI Software Scientists Drs. J.A. Nash Jessica Nash and T. Barnes are co-authors (with Prof. Valerie Vaissier Welborn Virginia Tech Chemistry) of a recent JOSS pub: ELECTRIC: Electric fields Leveraged from multipole Expansion Calculations in Tinker Rapid Interface Code. doi.org/10.21105/joss.…

Check out Entos OrbNet Denali: arxiv.org/abs/2107.00299 OrbNet Denali is a drop-in #machinelearning replacement for DFT for biological and organic molecules with 1000x reduced cost. Great collaboration with Zhuoran Qiao / 乔卓然 and Prof. Anima Anandkumar. #compchem

IT’S OFFICIAL! The NSF has renewed the MolSSI for another 5 years! We will continue to strive to support the computational chemistry community via better interoperability of community codes, expanded HPC efforts, and training next-generation scientists! molssi.org/2021/08/02/the…

What’s this? Oh, just an interactive set of MOs embedded in my Blackboard course. Great Iambic Therapeutics / Envision demo from @ProfDerricotte and co.

Our Best Practices workshop has been revamped ! (thanks to former MolSSI fellow Eric Irrgang, Software Scientist Sam Ellis, and volunteer Muhammad Radifar) We've got new guidelines on GitHub authentication, documentation, and a new MolSSI theme - check it out! bit.ly/3A6OTLz

🎥 Bring chemical reactions to life with Envision! Learn how coordinate interpolation of intermediate structures allows you to see chemical reactivity in action in our latest Youtube video. Watch the full video here👇 youtu.be/w_qqGxubQa8 #ChemTwitter #EntosEnvision