Sampreeti Bhattacharya's repositories
caret
caret (Classification And Regression Training) R package that contains misc functions for training and plotting classification and regression models
academicpages.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
ShakeNBreak
Defect structure-searching employing chemically-guided bond distortions
Lanthanide-richness-vs-stability
The file contains code and requires data and instruction to run the code.
qiskit-tutorials
A collection of Jupyter notebooks showing how to use the Qiskit SDK
Python-Notebooks-for-Physical-Chemistry
Interactive Python Notebooks for Physical Chemistry
ProgrammingProjects
C++ Programming Tutorial in Chemistry
qiskit-nature
Quantum Nature
qiskit-nature-pyscf
Documentation at https://qiskit-community.github.io/qiskit-nature-pyscf/
latticeDynamics
Python tools for phenomenological phonon calculations in the bulk and at surfaces
ai-science-training-series
ALCF AI tutorial
benchmarking-gnns
Repository for benchmarking graph neural networks ML_2
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
solubility-prediction-paper
solubility deep learning acs paper
qiskit-machine-learning
Quantum Machine Learning
Autobahn
Repository for Autobahn: Automorphism Based Graph Neural Networks
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"
map4
The MinHashed Atom Pair fingerprint of radius 2
solubility
ML_2_drug
VQE_from_scratch
Tutorial on Variational Quantum Eigensolver (VQE). Originally created for QOSF Mentorship Screening Task Submission (Task 4, batch 2020).
phononplotter
A tool for plotting phonon dispersion curves and phonon density of states.
ml-dft
A package for density functional approximation using machine learning.
QiskitCompReal
small_code_on_real_qc
DeLinker
For graphical based drug design