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 mβ¦
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
π¦π: 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
Fenjanπ¦
Prof Paula Salgado
Leonard BΓΆhm