Top Tweets for #collectiveVariables
What have metal nanoclusters and #proteins in common? Structural transitions that are hard to simulate! #MachineLearning #collectiveVariables enable computing free energy landscape, transition rates, and non-equilibrium behaviour. @AntTinti @IOPscience
👇 https://t.co/QwPhDQL23M
J Chem. Theory Comput.
Exploration vs Convergence Speed in Adaptive-Bias #EnhancedSampling
@inve_michele @GroupParrinello @JCIM_JCTC
#BiasedSampling #moleculardynamics #collectivevariables #PhaseSpace
https://t.co/H28kX5fbS0
J Chem. Theory Comput.
Learning Efficient, Collective #MonteCarlo Moves with #VariationalAutoencoders
@JCIM_JCTC #autoencoders #collectivevariables #EnhancedSampling #BiasedSampling
https://t.co/0ccQ12Ay16
Good morning from CET, @LatinXChem! Ever had troubles defining #collectivevariables? Or had too many to choose from for your #metadynamics run? This thread might have solutions for you ;) #LatinXChemTheo #compchem
Hi, @LatinXChem! This is my work with @thorvanheesch & @BerndEnsing on data mining & path-based enhanced sampling. Our goal is to go "From high-dimensional stable-state data to interpretable transition pathways and free-energy profiles" #LatinXChem #LatinXChemTheo #Theo154 (1/7).
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