spriti523 Goto Github PK

academicpages.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

ai-science-training-series

ALCF AI tutorial

autobahn

Repository for Autobahn: Automorphism Based Graph Neural Networks

benchmarking-gnns

Repository for benchmarking graph neural networks ML_2

deepchem

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

delinker

For graphical based drug design

lanthanide-richness-vs-stability

The file contains code and requires data and instruction to run the code.

latticedynamics

Python tools for phenomenological phonon calculations in the bulk and at surfaces

map4

The MinHashed Atom Pair fingerprint of radius 2

ml-dft

A package for density functional approximation using machine learning.

phononplotter

A tool for plotting phonon dispersion curves and phonon density of states.

programmingprojects

C++ Programming Tutorial in Chemistry

prop_gen

A novel hybrid method for generating molecules with desired property scores.

publication_fingerprint

Contains code for "“Comparative analysis of molecular fingerprint generation methods in drug synergy and sensitivity prediction"

python-notebooks-for-physical-chemistry

Interactive Python Notebooks for Physical Chemistry

qiskit-machine-learning

Quantum Machine Learning

qiskit-nature

Quantum Nature

qiskit-nature-pyscf

Documentation at https://qiskit-community.github.io/qiskit-nature-pyscf/

qiskit-tutorials

A collection of Jupyter notebooks showing how to use the Qiskit SDK

qiskitcompreal

small_code_on_real_qc

sampreeti-bhattacharya.github.io-master

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

solubility

ML_2_drug

solubility-prediction-paper

solubility deep learning acs paper

vqe_from_scratch

Tutorial on Variational Quantum Eigensolver (VQE). Originally created for QOSF Mentorship Screening Task Submission (Task 4, batch 2020).