https://github.com/aqlaboratory/pnerf
Science Score: 36.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
○.zenodo.json file
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✓DOI references
Found 1 DOI reference(s) in README -
✓Academic publication links
Links to: wiley.com -
○Academic email domains
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (6.3%) to scientific vocabulary
Keywords
Repository
Basic Info
- Host: GitHub
- Owner: aqlaboratory
- License: mit
- Language: Python
- Default Branch: master
- Size: 60.5 KB
Statistics
- Stars: 36
- Watchers: 3
- Forks: 5
- Open Issues: 1
- Releases: 0
Topics
Metadata Files
README.md
pNeRF: Parallelized Natural Extension Reference Frame
pNeRF is a parallelized extension of the widely used NeRF method for converting the parameterization of polymers, typically proteins, from internal (bond lengths, angles, and torsions) to Cartesian coordinates. pNeRF is parallelized even for individual polymers, achieving much higher utilization of modern CPUs and GPUs, and is suitable for use in machine learning applications in which gradients are backpropagated through the NeRF equations.
This is a TensorFlow implementation of pNeRF. Using this implementation we observe speed ups of up to 13x on CPUs (Xeon E5-2643 v4) and GPUs (Titan Xp):
Color intensity corresponds to fold speed up.
PyTorch Implementation
A PyTorch implementation of pNeRF has been developed by @FelixOpolka and is available here.
Citation
Please cite this paper in the Journal of Computational Chemistry.
Funding
This work was supported by NIGMS grant P50GM107618.
Owner
- Name: AQ Laboratory
- Login: aqlaboratory
- Kind: organization
- Email: m.alquraishi@columbia.edu
- Location: Columbia University
- Website: aqlab.io
- Twitter: MoAlQuraishi
- Repositories: 17
- Profile: https://github.com/aqlaboratory
GitHub Events
Total
Last Year
Issues and Pull Requests
Last synced: over 1 year ago
All Time
- Total issues: 1
- Total pull requests: 0
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Total issue authors: 1
- Total pull request authors: 0
- Average comments per issue: 0.0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 0
- Pull requests: 0
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 0
- Pull request authors: 0
- Average comments per issue: 0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- n4ndoz (1)