Open Source Python Machine Learning Software

DeepChem aims to provide a high-quality open-source toolchain that democratizes the use of deep learning in drug discovery, materials science, quantum chemistry, and biology. DeepChem currently supports Python 3.7 through 3.9 and requires these packages on any condition. DeepChem has a number of "soft" requirements. If you face some errors like ImportError: This class requires XXXX, you may need to install some packages. Deepchem provides support for TensorFlow, PyTorch, JAX and each requires an individual pip Installation. The DeepChem project maintains an extensive collection of tutorials. All tutorials are designed to be run on Google collab (or locally if you prefer). Tutorials are arranged in a suggested learning sequence that will take you from beginner to proficient at molecular machine learning and computational biology more broadly.

The library consists of various dynamic and temporal geometric deep learning, embedding, and Spatio-temporal regression methods from a variety of published research papers. Moreover, it comes with an easy-to-use dataset loader, train-test splitter and temporal snaphot iterator for dynamic and temporal graphs. The framework naturally provides GPU support. It also comes with a number of benchmark datasets from the epidemiological forecasting, sharing economy, energy production and web traffic management domains. Finally, you can also create your own datasets. The package interfaces well with Pytorch Lightning which allows training on CPUs, single and multiple GPUs out-of-the-box. PyTorch Geometric Temporal makes implementing Dynamic and Temporal Graph Neural Networks quite easy - see the accompanying tutorial. Head over to our documentation to find out more about installation, creation of datasets and a full list of implemented methods and available datasets.

PyTensor is a fork of Aesara, a Python library for defining, optimizing, and efficiently evaluating mathematical expressions involving multi-dimensional arrays. PyTensor is based on Theano, which has been powering large-scale computationally intensive scientific investigations since 2007. A hackable, pure-Python codebase. Extensible graph framework is suitable for rapid development of custom operators and symbolic optimizations. Implements an extensible graph transpilation framework that currently provides compilation via C, JAX, and Numba. Based on one of the most widely-used Python tensor libraries: Theano.

It consists of various methods for deep learning on graphs and other irregular structures, also known as geometric deep learning, from a variety of published papers. In addition, it consists of an easy-to-use mini-batch loader for many small and single giant graphs, a large number of common benchmark datasets (based on simple interfaces to create your own), and helpful transforms, both for learning on arbitrary graphs as well as on 3D meshes or point clouds. We have outsourced a lot of functionality of PyTorch Geometric to other packages, which needs to be additionally installed. These packages come with their own CPU and GPU kernel implementations based on C++/CUDA extensions. We do not recommend installation as root user on your system python. Please setup an Anaconda/Miniconda environment or create a Docker image. We provide pip wheels for all major OS/PyTorch/CUDA combinations.