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Karl Leswing's Projects

jt-vae icon jt-vae

Junction Tree Variational AutoEncoder Implementation Attempt

keras-molecules icon keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

libmolgrid icon libmolgrid

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

lime icon lime

Lime: Explaining the predictions of any machine learning classifier

maml icon maml

Code for "Model-Agnostic Meta-Learning for Fast Adaptation of Deep Networks"

mat icon mat

The official implementation of the Molecule Attention Transformer.

mdtraj icon mdtraj

A modern, open library for the analysis of molecular dynamics trajectories

megan icon megan

Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"

metabase icon metabase

The simplest, fastest way to get business intelligence and analytics to everyone in your company :yum:

minima icon minima

Minima is a one-size-fits-all Jekyll theme for writers.

mmpdb icon mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

molecule-chef icon molecule-chef

Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)

moses icon moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

nose icon nose

nose is nicer testing for python

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