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Allow Google Assistant to control your Homebridge accessories.
COATI: multi-modal contrastive pre-training for representing and traversing chemical space
ML Collections is a library of Python Collections designed for ML use cases.
Hydra is a framework for elegantly configuring complex applications
A library for assessing and analyzing exact constraints in density functional theory (DFT) approximations.
conditional probability density functional theory with examples
Kohn-Sham regularizer for machine-learned DFT functionals.
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
pandas on AWS - Easy integration with Athena, Glue, Redshift, Timestream, Neptune, OpenSearch, QuickSight, Chime, CloudWatchLogs, DynamoDB, EMR, SecretManager, PostgreSQL, MySQL, SQLServer and S3 (…
Open-source foundation of the user-sponsored PyMOL molecular visualization system.
rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) ca…
PyTorch-based auto-differentiable orbital-free density functional theory package
Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
Semiempirical Extended Tight-Binding Program Package
Development repository for the Triton language and compiler
Tensors and Dynamic neural networks in Python with strong GPU acceleration
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Parsers and algorithms for computational chemistry logfiles
camply, the campsite finder ⛺️ - a tool to find campsites at sold out campgrounds through sites like recreation.gov
A python framework for computations related to graph dynamical systems (GDS)
Google Chrome, Firefox, and Thunderbird extension that lets you write email in Markdown and render it before sending.
Flax is a neural network library for JAX that is designed for flexibility.
Notes on preparing for coding interviews during my PhD
Hardware accelerated, batchable and differentiable optimizers in JAX.
Clip coupons and earn points at Kroger-owned grocery chains