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cgcnn

Crystal graph convolutional neural networks for predicting material properties.

cutecharts.py

📉 Hand drawing style charts library for Python

d-gcan

Methods of druglikeness prediction

database

deepacceptor

Computational design and screening of acceptor materials for organic solar cells

deepdonor

DeepDonor：Computational discovery of donor materials with high power conversion efficiency for organic solar cells

dffroi

Fusion of Quality Evaluation Metrics and Convolutional Neural Network Representations for Accurate Peak Detection in LC-MS

easycid

Component Identification with Raman Spectroscopy Made Easy

fastei

Ultra-fast and Accurate Spectrum Matching

jinysun

maml

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

molclr

Implementation of "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyTorch Geometric

oscdatabase

OSC materials with their molecular structures, HOMO, LUMO and device parameters such as open-circuit voltage (VOC), short circuit current (JSC), a fixed fill factor (FF) and PCE

paper-reading

深度学习经典、新论文逐段精读

quantumdeepfield_molecule

Quantum deep field for molecule

scientific-visualization-book

An open access book on scientific visualization using python and matplotlib

top-50-matplotlib-visualizations

matplotlib可视化50图