Accelerating Molecular Simulations with Triton: Fused GPU Kernels for TensorNet Neural Potentials
#Triton #CUDA #MolecularDynamics #MD #MolecularSimulations #PyTorch #Chemistry #Biology
Molecular dynamics (MD) simulations are essential for understanding molecular behavior in biology and chemistry, but remain computationally expensive at the scales required for drug discovery and m…
In the last part of Aron's molecular simulations series, we dive into the nitty-gritty of training molecular models, including how to obtain the training data. Don't miss Aron Jansen's insights on potential caveats! #modelling #molecularsimulations
Read Aron's blog here:
https://blog.esciencecenter.nl/molecular-simulations-using-machine-learning-part-3-4dd964ce8b40
Are you a scientist interested in designing machine learning models? Check out part 2 of Aron Jansen's series on using machine learning for molecular simulations! Aron walks through the design process step-by-step, offering insights for scientists in any field. #MachineLearning #MolecularSimulations
https://medium.com/@aronpjansen/1d647acd242c?source=friends_link&sk=04e5347c9dfe940568ab9edb98773ee1
date: 2023-04-04 09:19:56
by: Yasaman Karami
Are you interested in protein-RNA complexes? We have an open #PhDposition on developing deep learning methods to understand the dynamic behaviour of these systems. Deadline: May 9, 2023. See: https://recrutement.inria.fr/public/classic/fr/offres/2023-05932
#deeplearning #molecularsimulations #compchem
🐦🔗: https://twitter.com/twitter/statuses/1643181597292724226
#PhdPosition
My current work is on "#ClayMinerals as sorbents for #HydrophobicOrganicChemicals - #ClayHOC" at #JLUgiessen together with my colleagues Martin Gerzabek, Daniel Tunega, and Peter Grancic from #BOKU Vienna.
Funding by #DFG and #FWF is highly acknowledged.
HGPU group
Netherlands eScience Center
Fenjan🦖
Prof Paula Salgado
Leonard Böhm