Visualizing Molecular Structure with Weights & Biases
In this article, we'll look at how to use wandb.Molecule, to visualize molecular data effectively with Weights & Biases.
Created on March 20|Last edited on October 5
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Introduction to wandb.Molecule
The world has rapidly become a more terrifying place to live in the last few months as the threat of the Coronavirus spreads around the globe. As individuals it is natural to feel helpless at the scale of such a problem; however, rapidly the global community has rallied their efforts to address the set of new problems presented by the novel Coronavirus.
From repurposing factories to produce ventilators to the mass donations of plasma, people with a broad range of solutions have started to address the pandemic. Already machine learning researchers are finding ways to use this technique to work on solutions for the COVID-19 disease. Machine learning is being used for tasks from generating novel drugs to exploring existing drugs for repurposing.
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Inspired by this recent work, this week we're releasing wandb.Molecule, allowing you to log molecular data in Weights & Biases.
# File types supported: 'pdb', 'pqr', 'mmcif', 'mcif', 'cif', 'sdf', 'sd', 'gro', 'mol2', 'mmtf'wandb.log({"protein": wandb.Molecule(open("6lu7.pdb"))}
If you are working on any machine learning-related efforts for the ongoing COVID-19 pandemic and there are Weights & Biases' features that would help you with your research we would to love to hear from you.
Coronavirus - Rendered in Different Styles
Run: snowy-field-29
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