abhirup86

Ensemle_Learning_binding_affinity_prediction

Prediction of binding affinity prediction of small molecules against specific kinase using a message passing neural network.

3DInfomax

Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.

cliffordlayers

Implementation of Geometric Clifford Algebra Network (https://doi.org/10.48550/arXiv.2302.06594)

DOSnet

egnn

juliacon_dft_workshop

A mathematical look on density-functional theory and DFTK

MolConf

This project focuses on identifying conformers of a molecule using RDKit and CREST

Python-software-engineering

Repository for participants of the "Python software engineering" training

qml

QML: Quantum Machine Learning

SNIG

SNIG: Accelerated Large Sparse Neural Network Inference using Task Graph Parallelism

TensorNetwork

A library for easy and efficient manipulation of tensor networks.

workshop-july-2022

Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022

xtb-python

Python API for the extended tight binding program package

A-Survey-on-Generative-Diffusion-Model

keras-multi-output-model-utk-face

Exploring Keras functional API to build a multi-output model to predict race, gender and sex on UTK Face dataset.

NeuralCompression

A collection of tools for neural compression enthusiasts. Featuring my work on Bits-Back coding with diffusion models, see projects/bits_back_diffusion.

peptide-tools

Programs to calculate phys-chem properties of synthetic peptides and proteins: isoelectric point and extinction coefficients.

Transformers-Tutorials

This repository contains demos I made with the Transformers library by HuggingFace.

Wine-Type-and-Quality-Prediction

Building classification and regression models to predict quality and type of the wine.