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rishalaggarwal's Projects

3dunetcnn icon 3dunetcnn

Keras 3D U-Net Convolution Neural Network (CNN) designed for medical image segmentation

deepchem icon deepchem

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

fake-news-detection- icon fake-news-detection-

Classify various news headlines based on their content,grammar syntax, punctuation and readability as real or fake news

free_energy icon free_energy

free energy computation experiments using NCE and BAR

gnina icon gnina

A deep learning framework for molecular docking

keypoint-diffusion icon keypoint-diffusion

A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.

lalrnn icon lalrnn

RNA secondary structure prediction using grammar constrained architectures

libmolgrid icon libmolgrid

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

matlab_ivivc icon matlab_ivivc

A tutorial/workflow and code for performing In Vitro - In Vivo Correlation for formulation scientists using matlab

openbabel icon openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

torsional-diffusion icon torsional-diffusion

Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)

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