Top Tweets for #interatomicpotentials
Our new physics-informed method for training machine-learned #interatomicpotentials addresses atomistic simulation challenges by improving robustness & accuracy, reducing errors & minimizing data needs. Learn how in our #ICML2025 accepted paper: https://t.co/mENecnkO3o. #NECLabs
Atomistic insights into iron and its oxides
open access: https://t.co/7wYTBehVDl
@MPISusMat @maxplanckpress
#steel #alloys #theory #DFT #MD #simulation #greensteel #modeling #magnetic
#interatomicpotentials #metallurgy #iron #ore #oxide #thermodynamics #AI #machinelearning
Join us today at #NeurIPS2024!
Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing
๐๏ธ When: Wed, Dec 11, 11 a.m. โ 2 p.m. PST
๐ Where: East Exhibit Hall A-C, Poster #4107
#MachineLearning #InteratomicPotentials #Equivariance #GraphNeuralNetworks
๐จCan we go beyond state-of-the-art message-passing models based on spherical tensors such as #MACE and #NequIP?
Our #NeurIPS2024 paper explores higher-rank irreducible Cartesian tensors to design equivariant #MLIPs.
Paper: https://t.co/B8bbLlx8IL
Code: https://t.co/KnZdq4mh0R
Paul Cuillier et al.: Integrating machine learning interatomic potentials with hybrid reverse Monte Carlo structure refinements in RMCProfile #ReverseMonteCarlo #MachineLearning #InteratomicPotentials @OhioState... #IUCr https://t.co/5kkN8kv6I0
'Robust and scalable uncertainty estimation with conformal prediction for machine-learned #interatomicpotentials' by @zackulissi @medford_group @GTChBE @CMU_ChemE hits 1500 downloads! https://t.co/retE5Aq0Bk #machinelearning #compchem #materials #AI #forcefields #quantum #DFT #HPC
Marcin Maลบdziarz @ipptpan ๐ต๐ฑ presents a systematic #quantitative comparative study of #silicon #interatomicpotentials for reproducing the properties of #silicene polymorphs:
๐ https://t.co/kGsdGcx0js
#DiamondOpenAccess ๐๐#BJNANO
'Robust and scalable uncertainty estimation with conformal prediction for machine-learned #interatomicpotentials' by @zackulissi @medford_group @GTChBE @CMU_ChemE hits 1000 downloads!https://t.co/JzxJwMbO19 #machinelearning #compchem #materials #AI #forcefields #quantum #DFT #HPC
'Robust and scalable uncertainty estimation with conformal prediction for machine-learned #interatomicpotentials' by @zackulissi @medford_group @GTChBE @CMU_ChemE hits 500 downloads! https://t.co/JzxJwMbO19 #machinelearning #compchem #materials #AI #forcefields #quantum #DFT #HPC
Great new work by @UlissiGroup @medford_group @GTChBE @CMU_ChemE - 'Robust and scalable uncertainty estimation with conformal prediction for machine-learned #interatomicpotentials' - https://t.co/JzxJwMbO19 #machinelearning #compchem #materials #AI #forcefields #quantum #DFT #HPC
ONLINE PRESENTATION: Convenient and efficient development of Machine Learning Interatomic Potentials. Introduces #machinelearning #interatomicpotentials (ML-IAPs) in #materialsscience. Predict basic material properties for a multi-component system. https://t.co/l2I2CJn3c6
Nice new work on 'Thermal conductivity of h-BN monolayers using machine learning interatomic potential':
https://t.co/iq2fQIwspw
#condmat #MachineLearning #ComputationalMaterials #InteratomicPotentials
@TUDarmstadt
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