deepqmc
deepchem
| deepqmc | deepchem | |
|---|---|---|
| 3 | 4 | |
| 324 | 5,153 | |
| 0.3% | 2.3% | |
| 9.2 | 9.9 | |
| 3 months ago | 5 days ago | |
| Python | Python | |
| MIT License | MIT License |
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For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
deepqmc
- DeepQMC: Variational quantum Monte Carlo electrons, using deep neural networks
- PauliNet – Deep Quantum Monte Carlo
-
Artificial intelligence solves Schrödinger's equation
Github: https://github.com/deepqmc/deepqmc
deepchem
-
Query
You can see a number of splitter implementations from the DeepChem package here. The code is quite elaborate but for your case it may not need to be. Still, if you can use their package for splitting that would be easiest.
- Deepchem – Democratizing Deep-Learning for Drug Discovery
- Deepchem dataset load_tox21()
- How do I transition into bioinformatics from a senior software engineer (14 years of experience)?
What are some alternatives?
pyar - Python program for aggregation and reaction
torchdrug - A powerful and flexible machine learning platform for drug discovery
thermoanalysis - Stand-alone thermochemistry in python for ORCA and Gaussian.
bidd-molmap - MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning
OpenWorm - Repository for the main Dockerfile with the OpenWorm software stack and project-wide issues
chemicalx - A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
pytorch_tempest - My repo for training neural nets using pytorch-lightning and hydra
caer - High-performance Vision library in Python. Scale your research, not boilerplate.
Wham - Structural variant detection and association testing
enrich_omics - A python package to explore pathways, diseases and drugs associated to a list of targets (genes, proteins, etc)
libsequence - libsequence: a C++ class library for evolutionary genetic analysis
libRL - A Python library for characterizing Microwave Absorption