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100-days-of-ml-code

100 Days of ML Coding

ai3sdhackathon

algorithms-design-and-analysis

Programming assignments for Tim Roughgarden's (Stanford) algorithms class on Coursera.org (Part I & II)

algorithms-stanford

This repo holds my solutions (in python) for the programming assignments of the Coursera course Algorithms - Design and Analysis (Stanford)

cage_gnn

classification_of_strobilurin_on_lumo_location

cpptraj

Biomolecular simulation trajectory/data analysis.

data_processing_for_gaussian_output

Data processing for QM calculations with Gaussian

db_analysis

Analysis on Donor Acceptor DB

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

examples

A set of examples around pytorch in Vision, Text, Reinforcement Learning, etc.

excited_state_learner_for_molecules

Use machine learning algorithms to predict photostability of molecules based on excited state property

fpocket

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).

galaxywater-cnn

3D-CNN based water position prediction method

galaxywater_cnn_optimization

Code and dataset for Prediction of water positions on protein structure with artificial intelligence

grand

A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

graph_convolutional_network_for_cages

Implementation for Graph Convolutional Networks for predicting the shape persistence and porosity of organic cages.

interactive-coding-challenges

Interactive Python coding interview challenges (algorithms and data structures). Includes Anki flashcards.

ml_foundation_tech_homework

Homework codes for machine learning foundataion & machine learning technique

molecular_fingerprint_similarity

Compute molecular similarities based on fingerprints

molecular_gcn

neural_reaction_fingerprint

nlp_explore

NLP for chemical synthesis

polymer_permeability_imputation

Code for imputation of gas permeability database with missing values

reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

rexgen_direct

Template-free prediction of organic reaction outcomes

rnn_rl_molecule

RNN and TL model for molecular discovery

seq2seq-fingerprint

Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".

snake-ga

AI Agent that learns how to play Snake with Deep Q-Learning

sql-database-management-for-strobiliurin-fungicides

Import molecule information into SQL database