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    • Inching

      Public
      Jupyter Notebook
      Apache License 2.0
      3000Updated May 22, 2024May 22, 2024
    • GPX

      Public
      Gaussian Process Regression in JAX
      Python
      GNU General Public License v3.0
      1000Updated May 7, 2024May 7, 2024
    • FeNNol

      Public
      Force-field-enhanced Neural Networks optimized library
      Python
      GNU Lesser General Public License v3.0
      3000Updated May 3, 2024May 3, 2024
    • Differentiable spherical harmonic transforms and spherical convolutions in PyTorch
      Jupyter Notebook
      Other
      37000Updated Apr 29, 2024Apr 29, 2024
    • bigbind

      Public
      Python
      MIT License
      2000Updated Mar 19, 2024Mar 19, 2024
    • automated collection and processing of molecular properties from Gaussian jobs
      Jupyter Notebook
      MIT License
      4000Updated Feb 12, 2024Feb 12, 2024
    • SASS

      Public
      Python
      Other
      2000Updated Jan 10, 2024Jan 10, 2024
    • Fooocus

      Public
      Focus on prompting and generating
      Python
      GNU General Public License v3.0
      6.1k000Updated Jan 5, 2024Jan 5, 2024
    • This repo contains a PyTorch implementation of the paper: "Evidential Deep Learning to Quantify Classification Uncertainty"
      Python
      MIT License
      61000Updated Jan 2, 2024Jan 2, 2024
    • graphite

      Public
      A repository for implementing graph network models based on atomic structures.
      Jupyter Notebook
      Other
      9000Updated Dec 12, 2023Dec 12, 2023
    • Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms
      Python
      MIT License
      2000Updated Dec 8, 2023Dec 8, 2023
    • vampyr

      Public
      Very Accurate Multiresolution Python Routines
      Python
      GNU Lesser General Public License v3.0
      10000Updated Dec 7, 2023Dec 7, 2023
    • LillyMol

      Public
      LillyMol Public Code
      C++
      Apache License 2.0
      32000Updated Nov 30, 2023Nov 30, 2023
    • PyMEMENTO

      Public
      PyMEMENTO
      Python
      GNU Lesser General Public License v3.0
      4000Updated Nov 27, 2023Nov 27, 2023
    • Let us control diffusion models!
      Python
      Apache License 2.0
      2.8k000Updated Nov 26, 2023Nov 26, 2023
    • Scalable and user friendly neural 🧠 forecasting algorithms.
      Python
      Other
      368000Updated Nov 18, 2023Nov 18, 2023
    • pyro

      Public
      Deep universal probabilistic programming with Python and PyTorch
      Python
      Apache License 2.0
      984000Updated Nov 17, 2023Nov 17, 2023
    • Python
      8000Updated Nov 13, 2023Nov 13, 2023
    • pmapper

      Public
      3D pharmacophore signatures and fingerprints
      Python
      BSD 3-Clause "New" or "Revised" License
      24000Updated Nov 13, 2023Nov 13, 2023
    • x-fp

      Public
      Python
      MIT License
      3000Updated Nov 8, 2023Nov 8, 2023
    • chemCPA

      Public
      Code for "Predicting Cellular Responses to Novel Drug Perturbations at a Single-Cell Resolution", NeurIPS 2022.
      Jupyter Notebook
      MIT License
      24000Updated Oct 24, 2023Oct 24, 2023
    • PyDPM

      Public
      A Python Library for Deep Probabilistic Models
      Python
      Apache License 2.0
      35000Updated Oct 19, 2023Oct 19, 2023
    • pybind11

      Public
      Seamless operability between C++11 and Python
      C++
      Other
      2.1k000Updated Oct 18, 2023Oct 18, 2023
    • Scrips for pubchemqc_b3lyp_pm6 just for reference.
      Python
      2000Updated Oct 17, 2023Oct 17, 2023
    • pybinding

      Public
      Scientific Python package for tight-binding calculations in solid state physics
      C++
      BSD 2-Clause "Simplified" License
      69000Updated Oct 15, 2023Oct 15, 2023
    • nussl

      Public
      A flexible source separation library in Python
      Python
      MIT License
      92000Updated Sep 15, 2023Sep 15, 2023
    • [RSS 2023] Diffusion Policy Visuomotor Policy Learning via Action Diffusion
      Python
      MIT License
      349000Updated Sep 13, 2023Sep 13, 2023
    • Python
      1000Updated Sep 8, 2023Sep 8, 2023
    • This is a collection of Matlab functions that are useful in the development of target tracking algorithms.
      MATLAB
      Other
      131000Updated Sep 8, 2023Sep 8, 2023
    • A curated list of Diffusion Model in RL resources (continually updated)
      Apache License 2.0
      47000Updated Sep 8, 2023Sep 8, 2023