ruihwang Goto Github PK
Name: Ruihan Wang
Type: User
Bio: I am currently a Ph.D candidate in the College of Chemistry, Sichuan University.
Ruihan Wang's Projects
bandgapboraterpred
Data Mining and Graph Network Deep Learning for Band Gap Prediction in Crystalline Borate Materials
cgcnn
Crystal graph convolutional neural networks for predicting material properties.
chembench
MoleculeNet benchmark dataset & MolMapNet dataset
chemprop
Message Passing Neural Networks for Molecule Property Prediction
cross-linker_screening
Python source code for high-throughput screening of a MOF database (containing .cif files) to find matching MOFs for a given cross-linker.
deepore
Deep learning for rapid characterization of porous materials
dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
eqeq
DEPRECATED. Charge equilibration method for crystal structures
forcefit
Version 2.0
gdynet
Unsupervised learning of atomic scale dynamics from molecular dynamics.
matminer
Data mining for materials science
megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
mof-cgcnn
We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two major modifications were made to the original CGCNN algorithm.The new pooling method mainly depends on the SBUs to describe the local chemical environment around the metal sites. Considering certain adsorbates dominated by cage window sites, we incorporated certain intrinsic structural features, e.g., PLD, LPD, φ, and AV, to the CGCNN algorithm.
mof-stability-ml
Determining the chemical stability of MOFs with machine learning
mpn_charges
predicting charges on MOF atoms via a message passing MOFs
oximachine_featurizer
featurizing MOFs for the oximachine
pgl
Paddle Graph Learning (PGL) is an efficient and flexible graph learning framework based on PaddlePaddle
raspa2
NO LONGER UPDATED. Use the official repository.
schnet
SchNet - a deep learning architecture for quantum chemistry
toluene_adsorption
Toluene_Adsorption in MOF-CGCNN
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