| Package Name | Access | Summary | Updated |
|---|---|---|---|
| hyperopt | public | Distributed Asynchronous Hyper-parameter Optimization | 2025-03-25 |
| pytorch-cpu | public | PyTorch is an optimized tensor library for deep learning using GPUs and CPUs. | 2025-03-25 |
| torchvision-cpu | public | image and video datasets and models for torch deep learning | 2025-03-25 |
| zmats | public | A Z-matrix module written in Python | 2025-03-25 |
| muq2 | public | MIT Uncertainty Quantification Library (MUQ) is a collection of tools for constructing models and a collection of uncertainty quantification (UQ)–focused algorithms for working on those models. | 2025-03-25 |
| ase | public | ASE is a python package providing an open source Atomic Simulation Environment in the Python language. | 2025-03-25 |
| algopy | public | ALGOPY: Taylor Arithmetic Computation and Algorithmic Differentiation | 2025-03-25 |
| numdifftools | public | Solves automatic numerical differentiation problems in one or more variables. | 2025-03-25 |
| h5py | public | Read and write HDF5 files from Python. | 2025-03-25 |
| descriptastorus | public | Descriptor computation(chemistry) and (optional) storage for machine learning | 2025-03-25 |
| chemprop | public | Molecular Property Prediction with Message Passing Neural Networks | 2025-03-25 |
| glpk | public | GNU Linear Programming Kit | 2025-03-25 |
| coincbc | public | Cbc (Coin-or branch and cut) is an open-source mixed integer programming solver written in C++. | 2025-03-25 |
| pyomo | public | Pyomo: Python Optimization Modeling Objects | 2025-03-25 |
| textgenrnn | public | A text-generating neural network | 2025-03-25 |
| dde | public | A data driven estimator for molecular thermochemistry and kinetics | 2025-03-25 |
| py3dmol | public | A simple IPython/Jupyter widget to embed an interactive 3Dmol.js viewer in a notebook. | 2025-03-25 |
| cclib | public | cclib: parsers and algorithms for computational chemistry | 2025-03-25 |
| tensorflow | public | No Summary | 2025-03-25 |
| theano | public | No Summary | 2025-03-25 |
| keras | public | No Summary | 2025-03-25 |
| pyrdl | public | RingDecomposerLib for calculation of Unique Ring Families (URFs) and other cycle bases (Relevant Cycles (RC), Smallest Set of Smallest Rings (SSSR)). | 2025-03-25 |
| lpsolve55 | public | Python interface to lpsolve | 2025-03-25 |
| lpsolve | public | lp_solve is a Mixed Integer Linear Programming (MILP) solver. | 2025-03-25 |
| sip | public | No Summary | 2025-03-25 |
