Pinned Repositories
biosteam
The Biorefinery Simulation and Techno-Economic Analysis Modules; Chemical Process Simulation Under Uncertainty
Bitcoin-Surge-Trading-Alpha
Crypto trading bot that detects surges in the bitcoin price and executes trades.
bulma
Modern CSS framework based on Flexbox
CGCF-ConfGen
:test_tube: Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
CGRtools
CGRs, molecules and reactions manipulation
chemicals
chemicals: Chemical database of Chemical Engineering Design Library (ChEDL)
chemprop
Message Passing Neural Networks for Molecule Property Prediction
dagu
Just another Cron alternative with a Web UI, but with much more capabilities. It aims to solve greater problems.
darkchem
data-science-ipython-notebooks
Data science Python notebooks: Deep learning (TensorFlow, Theano, Caffe, Keras), scikit-learn, Kaggle, big data (Spark, Hadoop MapReduce, HDFS), matplotlib, pandas, NumPy, SciPy, Python essentials, AWS, and various command lines.
kingscolour's Repositories
kingscolour/biosteam
The Biorefinery Simulation and Techno-Economic Analysis Modules; Chemical Process Simulation Under Uncertainty
kingscolour/bulma
Modern CSS framework based on Flexbox
kingscolour/CGRtools
CGRs, molecules and reactions manipulation
kingscolour/chemicals
chemicals: Chemical database of Chemical Engineering Design Library (ChEDL)
kingscolour/chemprop
Message Passing Neural Networks for Molecule Property Prediction
kingscolour/dagu
Just another Cron alternative with a Web UI, but with much more capabilities. It aims to solve greater problems.
kingscolour/data-science-ipython-notebooks
Data science Python notebooks: Deep learning (TensorFlow, Theano, Caffe, Keras), scikit-learn, Kaggle, big data (Spark, Hadoop MapReduce, HDFS), matplotlib, pandas, NumPy, SciPy, Python essentials, AWS, and various command lines.
kingscolour/DECIMER-Image_Transformer
DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers
kingscolour/Deeprank-GNN
Graph Network for protein-protein interface
kingscolour/DIG
A library for graph deep learning research
kingscolour/ffmpeg.wasm
FFmpeg for browser and node, powered by WebAssembly
kingscolour/fluids
Fluid dynamics component of Chemical Engineering Design Library (ChEDL)
kingscolour/GPT-GNN
Code for KDD'20 "Generative Pre-Training of Graph Neural Networks"
kingscolour/graph4nlp
Graph4nlp is the library for the easy use of Graph Neural Networks for NLP
kingscolour/GraphINVENT
Graph neural networks for molecular design.
kingscolour/jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design
kingscolour/ml4chem
ML4Chem: Machine Learning for Chemistry and Materials
kingscolour/mol2vec
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
kingscolour/molecular-graph-descriptors
Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the Global and Local Minimum Energy Structures of Neutral Water Clusters.
kingscolour/molpal
active learning for accelerated high-throughput virtual screening
kingscolour/mureq
Single-file alternative to python-requests
kingscolour/pyscf
Python module for quantum chemistry
kingscolour/qiskit-nature
Quantum Nature
kingscolour/RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
kingscolour/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
kingscolour/stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
kingscolour/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
kingscolour/thermosteam
BioSTEAM's Premier Thermodynamic Engine
kingscolour/torchdiffeq
Differentiable ODE solvers with full GPU support and O(1)-memory backpropagation.
kingscolour/yq
yq is a portable command-line YAML, JSON, XML, CSV and properties processor