Please RT. Our group is interested in hosting the Women in Science and Engineering postdoctoral fellowship. Proposals are invited in organic electronics and machine learning potential. For more details: anirban.people.iitgn.ac.in/research.html DSTIndia #compchem IIT Gandhinagar online-wosa.gov.in/wosa/aboutUsPD…

The most controversial article I have ever written! Kevin M Jablonka shows that making a #MachineLearning model for different problems in #Chemistry with #GPT3 is as easy as a literature search. The scary part; it outperforms all the conventional ML models dx.doi.org/10.26434/chemr… 1/4

Simulated Annealing: a stochastic optimization method inspired by nature. As "temperature" decreases, random fluctuations (that allow it to escape local minima/maxima) decrease and the particle resorts to hillclimbing. No gradient calculation required. #RStats #rayshader

Today's featured article from White, Hocky et al. asks whether large language models like GPT (including #ChatGPT) know chemistry, and explores their capabilities and implications in this field. Read the full article here: doi.org/10.1039/D2DD00… #openaccess

The second season of THE JOY OF WHY, a podcast I'm hosting for Quanta Magazine, starts tomorrow! You can catch up on season 1 at the link below, or wherever you get your podcasts. quantamagazine.org/tag/the-joy-of…

Interested in Machine Learning for Molecular Materials? Here's an exciting PhD studentship opportunity in my group at Newcastle University!

In sparse Gaussian process regression, the optimal mean and covariance of the inducing points can be exactly determined by the inducing inputs and the observations🎯 This animation shows how the inducing inputs influences the posterior👇 #MachineLearning #Stats #DataScience📈 🤖

Our paper “Bringing chemical structures to life with AR, ML, and quantum chemistry” has been published in The Journal of Chemical Physics. aip.scitation.org/doi/10.1063/5.… Try our free app, now available on iOS and Android. Sukolsak Sakshuwong Hayley Weir Umberto Raucci #chemtwitter ​​#CompChem #ChemEd Stanford Chemistry

Excited to be back in the Madurai area after 20 years for the ML4Sciences conference! Looking forward to reliving old memories and kickstarting the program with a hackathon. #ML4Sciences #MaduraiMemories

Applications are open for the CECAM PLUMED Flagship School in Lausanne, July 3-6 2023. More details about how to put an application together 👇 github.com/plumed/cecam20…

Please take a few minutes to fill in our GROMACS user survey 2023 and help us better understand your needs, preferences, and identify ways to improve our support. ▶️Take the survey: bit.ly/42C0ikR

'Building robust #machinelearning models for small chemical science #data: the case of shear #viscosity of #fluids' by Nikhil V S Avula BalasubramanianS Sudarshan et al JNCASR Bangalore his 1000 downloads! bit.ly/3G5HccC #compchem #fluiddynamics #moleculardynamics #AI #datascience #HPC

We are excited to share our new article published in ACS Nano !!! Structurally Induced Chirality of an Achiral Chromophore on Self-Assembled Nanofibers: A Twist Makes It Chiral pubs.acs.org/doi/abs/10.102… Congratulations to all👏Sanoop M S Srinath Kompella IISER Thiruvananthapuram JNCASR Bangalore BalasubramanianS

📢Our last webinar before the summer break which features one of our core codes: "GROMACS-PMX for accurate estimation of free energy differences" 🗓️20 June 2023 at 15:00 CEST ➡️registration: bit.ly/3q5GQhR Sudarshan Theoretical & Computational Biophysics Department

Common unwrapping schemes for NPT MD trajectories can mess up diffusion coefficients. Congrats to Jakob Bullerjahn @SoBuelow Maziar Heidari @jerome_henin for showing how to unwrap properly by staying off-lattice: doi.org/10.1021/acs.jc…

We are looking for a postdoc fellow experienced with MD simulations, multiscale modelling & machine learning (optional) methods. Good programming (C++ and Python) skill is desired. The deadline is 30th June 2023 Details home.iitd.ac.in/jobs-iitd/uplo… RT appreciated IIT Delhi #compchem

#compchem Good read: Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned Potentials doi.org/10.1021/acs.jp…

Work of Nikhil V S Avula along with Prof. Michael Klein in JPhysChemLett. Expt: NaCl dissolved in water slows it down, while CsI speeds it up. Reproduced & interpreted here via MD simulations with Machine Learned Potentials trained on Condensed phase DFT data pubs.acs.org/doi/pdf/10.102…

Celebrating 60 years of Rahman l-argon MD paper thru JNCASR-CECAM MD@60 #MDat60 Conference. Program, Book of Abstracts at sites.google.com/view/md60/prog… 198 Poster Presentations! 300 Participants!! Starts Feb 26, 2024 at JNCASR Bangalore CECAM Volunteers hard at work! 👇👇

Prof. Michael Klein's (Temple U.) ICMS lecture in the MD@60 conference, JNCASR, Bangalore, February 26-29, 2024. "My fifty years of molecular dynamics: A personal trajectory" youtube.com/watch?v=6ZWQhh…