Hossein GhorbanfekrWhy You Should Learn JAX: A Molecular Dynamics ShowcaseJAX provides a suite of features in numerical Python including Just-In-Time compilation, automatic differentiation, GPU computing, and…Jun 182
Mulugeta SemeworkDrug discovery and Graph Neural Networks (GNNs): a regression exampleNeural Networks called Graph neural networks (GNNs) that help us understand relationships between different graphs and nodes (such as…Mar 14Mar 14
Rhaman AdilComplex Molecular MechanicsSay, you need to deform (say, uniaxial tension) a Cu block (or any other metal) along the x-axis to study its response. So, do you use NVE,Nov 2Nov 2
InLevel Up CodingbyAfnan MostafaMolecular Dynamics: NVE, NVT, and NPT.If you have ever used any molecular dynamics (MD) code to simulate any physical property of any system, then you know how naive yet…Aug 16Aug 16
Hossein GhorbanfekrWhy You Should Learn JAX: A Molecular Dynamics ShowcaseJAX provides a suite of features in numerical Python including Just-In-Time compilation, automatic differentiation, GPU computing, and…Jun 182
Mulugeta SemeworkDrug discovery and Graph Neural Networks (GNNs): a regression exampleNeural Networks called Graph neural networks (GNNs) that help us understand relationships between different graphs and nodes (such as…Mar 14
Rhaman AdilComplex Molecular MechanicsSay, you need to deform (say, uniaxial tension) a Cu block (or any other metal) along the x-axis to study its response. So, do you use NVE,Nov 2
InLevel Up CodingbyAfnan MostafaMolecular Dynamics: NVE, NVT, and NPT.If you have ever used any molecular dynamics (MD) code to simulate any physical property of any system, then you know how naive yet…Aug 16
Gaugarin OliverHow AI Has Supercharged Molecular Simulation and Molecular DynamicsArtificial intelligence has proven invaluable across many applications in countless industries. But, one of the most promising areas in…Sep 4
InArtificial Intelligence in Plain EnglishbyKhang PhamHow to Install ColabFold & Run AI Protein Folding LocallyInstead of relying on Google Colab, we’ll go go through the step-by-step process of deploying ColabFold locally on your own on-prem…Jan 18
InKERNEL-MCDSbyMelbourne Centre for Data ScienceAn encounter with molecular dynamicsWhen I first encountered deep learning (DL), I was amazed by its ability to handle diverse tasks like playing games, generating videos, and…Aug 28
