shkdidrlf

PurpleLlama

Set of tools to assess and improve LLM security.

llama3

The official Meta Llama 3 GitHub site

REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

llama

Inference code for Llama models

codellama

Inference code for CodeLlama models

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

membership

OPERA

Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.

mopac

Molecular Orbital PACkage

gnn

TensorFlow GNN is a library to build Graph Neural Networks on the TensorFlow platform.

Tensorflow-2-Reinforcement-Learning-Cookbook

Tensorflow 2 Reinforcement Learning Cookbook, published by Packt

TDEi_tensor

Topological distance based electron interaction tensor

Practical_RL

A course in reinforcement learning in the wild

chemgymrl

Inverse-Reinforcement-Learning

Implementations of selected inverse reinforcement learning algorithms.

qml-mooc

Lecture notebooks and coding assignments for the quantum machine learning MOOC created by Peter Wittek on EdX in the Spring 2019

OSP-PBPK-Model-Library

Library of released PBPK substance models and evaluation reports

electron_configuration_calculation

Codes for calculating electron configuration descriptor for inorganic compounds

VegaDescriptor-Calculation

Knime wrapper for Calculation of Descriptors, based on VEGA libraries

GANs-TensorFlow2

🚀 Variants of GANs most easily implemented as TensorFlow2. GAN, DCGAN, LSGAN, WGAN, WGAN-GP, DRAGAN, ETC...

matminer_examples

A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code

matminer

data mining for Materials Science

google-research

Google AI Research

evolution-strategies-starter

Code for the paper "Evolution Strategies as a Scalable Alternative to Reinforcement Learning"

rexgen_direct

Template-free prediction of organic reaction outcomes

ptable_trends

Python script to plot periodic trends as a heat map over the periodic table of elements

edX---Quantum-Machine-Learning

edX course on "Quantum Machine Learning"

mpi-master-slave

Master Slave code in mpi4py

RL-Adventure

Pytorch Implementation of DQN / DDQN / Prioritized replay/ noisy networks/ distributional values/ Rainbow/ hierarchical RL

ModernRobotics

Modern Robotics: Mechanics, Planning, and Control Code Library --- The primary purpose of the provided software is to be easy to read and educational, reinforcing the concepts in the book. The code is optimized neither for efficiency nor robustness.