sabarikumar Goto Github PK

alfabet

Machine learning predictions of bond dissociation energy

amazon-textract-searchable-pdf

Generate searchable pdf documents from scanned documents with Amazon Textract

bde

utilities for calculating bond dissociation energies

bgflow

Boltzmann Generators and Normalizing Flows in PyTorch

codingcamp

conditionalvae

Conditional VAE in Tensorflow 2 | Conditional Image Generation | CelebA dataset

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

cookiecutter-data-science

A logical, reasonably standardized, but flexible project structure for doing and sharing data science work.

dcrnn

Implementation of Diffusion Convolutional Recurrent Neural Network in Tensorflow

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

diffusion-models-pytorch

Pytorch implementation of Diffusion Models (https://arxiv.org/pdf/2006.11239.pdf)

flare

An open-source Python package for creating fast and accurate atomistic potentials.

geometric-gnn-dojo

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

jabbrv

Automatic Journal Title Abbreviation Package for LaTeX

kimlabcodingcamp2021

mdstanimoto

Tanimoto similarity based MDS from scratch

medusa

Jumping across biomedical contexts using compressive data fusion

monopolydeal

My first major project. This application enables fans of the Monopoly Deal card game to play the game together online.

ncianalysis

nfp

Keras layers for end-to-end learning on molecular structure.

paper_boltzmann_generators

placevent

Placevent - 3D-RISM-based solvent and ion placement software

pytorch-deep-dream

Minimal PyTorch implementation of Deep Dream

ripsnet-torch-init

Implementation of RipsNet (Thibault de Surrel, Felix Hensel, Mathieu Carrière, Théo Lacombe, Yuichi Ike, Hiroaki Kurihara, Marc Glisse, Frédéric Chazal Proceedings of Topological, Algebraic, and Geometric Learning Workshops 2022, PMLR 196:96-106, 2022.) in Pytorch.

sabarikumar.github.io

selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

theorysuitecodingcampsummer2023

ML Materials for the CSU Chemistry Theory Suite Coding Camp, Summer 2023

topology-demos

explanation / demos of topology concepts