Cheap turns superior: A linear regression-based correction method to reaction energy from DFT | ChemRxiv doi.org/10.26434/chemr… #compchem

Our recent work is out on Research Square: Accelerated Autonomous Workflow For Antiperovskite-based Solid State Electrolytes researchsquare.com/article/rs-178… BenjaminSjølin PeterBJørgensen AndreaFedrigucci Tejs Vegge Arghya Bhowmik BIG-MAP DTU Energy

NeuralNEB -- Neural Networks can find Reaction Paths Fast arxiv.org/abs/2207.09971 #compchem

Cheap Turns Superior: A Linear Regression-Based Correction Method to Reaction Energy from the DFT. #DensityFunctionalTheory #DFT pubs.acs.org/doi/10.1021/ac… Tejs Vegge Arghya Bhowmik #current_issue #JCIM #copmchem

Today's featured article from Rieger (Laura Hannemose Rieger), Bhowmik et al.: A neural network to predict battery cell  trajectories with a 10.6% MAPE. Uncertainty allows for intelligent truncation of cycling experiments. Read the #openaccess article: doi.org/10.1039/D2DD00…

Our work on predicting battery lifetime based on initial cycles with Elixabete Ayerbe Ole Winther Tejs Vegge Arghya Bhowmik and others in BIG-MAP is out!

📰"Uncertainty-aware and explainable machine learning for early prediction of battery degradation trajectory" by our 🇩🇰 & 🇪🇸 partners is available in Digital Discovery Find the #openaccess article here ⬇️ doi.org/10.1039/D2DD00… BATTERY 2030 +

A nice🎁from Scientific Data publishing our #Transition1x benchmark dataset with 10M DFT calculations for learning molecular transition states. 🙌Mathias Schreiner, Jonas Busk Arghya Bhowmik Ole Winther. SURE project Novo Nordisk Foundation and BIG-MAP #AI nature.com/articles/s4159…

'NeuralNEB—#neuralnetworks can find reaction paths fast' by Tejs Vegge Ole Winther Arghya Bhowmik Mathias Schreiner and Peter Bjørn Jørgensen DTU hits 500 downloads! bit.ly/3WfoCW1 #compchem #machinelearning #AI #materials #energy #DFT #algorithms #quantum #condmat

NOW >3K DOWNLOADS!🥳'Calibrated uncertainty for #molecular property prediction...' by Tejs Vegge Jonas Busk, P Jørgensen, Arghya Bhowmik, Mikkel N. Schmidt, O Winther DTU Compute DTU Energy BATTERY 2030 + BIG-MAP - bit.ly/3EkH6Lh #machinelearning #neuralnetworks #compchem

📰"Uncertainty-aware and explainable machine learning for early prediction of battery degradation trajectory" written by Laura Hannemose Rieger Elixabete Ayerbe Ole Winther, Eibar Flores, Poul Norby, Kristian Nielsen, Tejs Vegge and Arghya Bhowmik is available here ⬇️ doi.org/10.1039/D2DD00…

📰Congratulations to Mathias Schreiner, Arghya Bhowmik, Tejs Vegge Jonas Busk and Ole Winther for their article "#Transition1x - a dataset for building generalizable reactive machine learning potentials" published in Scientific Data ⬇️ nature.com/articles/s4159…

Uncertainty-aware GNN potentials to accelerate modeling of complex chemical reactions at electrochemical interfaces with an explicit solvent under ambient conditions. Xin Yang Arghya Bhowmik Heine A. Hansen💪DTU Energy Chemical Science Carlsbergfondet pubs.rsc.org/en/content/art…

Great work In Digital Discovery by Laura Hannemose Rieger Arghya Bhowmik and team BIG-MAP BATTERY 2030 + Acceleration Consortium (AC) 💪

Great new work by Jonas Elsborg and Arghya Bhowmik DTU Energy DTU - 'ArtiSAN: navigating the complexity of material #structures with deep #reinforcementlearning' - iopscience.iop.org/article/10.108… #machinelearning #materials #AI #catalysis #compchem #alloys #energy #graphs

J. Mater. Chem. family A is delighted to share our latest themed collection, showcasing emerging research discovering, characterizing, and upscaling energy materials, accelerated by AI and automated methods. Read the full collection at rsc.li/JMCA-HTS

Our paper on using active learning to speed up segmentation of electrode microstructures is out! BIG-MAP BATTERY 2030 + Arghya Bhowmik DTU Energy sandrine lyonnard sciencedirect.com/science/articl…

Our open-source benchmark dataset and code for phase field simulations is live! Designed to accelerate ML development for microstructure evolution using physics-based modeling with U-Nets. Check it out: nature.com/articles/s4159… Arghya Bhowmik BIG-MAP BATTERY 2030 +