Pinned Repositories
10-steps-to-become-a-data-scientist
📢 Ready to learn! you will learn 10 skills as data scientist:📚 Machine Learning, Deep Learning, Data Cleaning, EDA, Learn Python, Learn python packages such as Numpy, Pandas, Seaborn, Matplotlib, Plotly, Tensorfolw, Theano...., Linear Algebra, Big Data, Analysis Tools and solve some real problems such as predict house prices.
accelerated_sampling_with_autoencoder
Accelerated sampling framework with autoencoder-based method
ASE_ANI
ANI-1 neural net potential with python interface (ASE)
ASTAR_poster_2024
This repository contains reference list for information from poster presented in BII, A*STAR, Singapore meeting
AutoArima-Time-Series-Blog
This is the code notebook for the blog post on using Python and Auto ARIMA
barnaba
Analyse Nucleic Acids Structure and Simulations with baRNAba
barnaba_pseudotor
Addition of pseudotorsion caclulation eta, theta, eta', and theta' to barnaba package (https://github.com/srnas/barnaba)
Begin-Latex-in-minutes
📜 Brief Intro to LaTeX for beginners that helps you use LaTeX with ease.
colvars
Collective variables module for molecular simulation and analysis programs
RDKit_Notebooks_MK
This Repository contains collection of useful RDKit operations from RDKit UGM material as well as different online resources.
mandar5335's Repositories
mandar5335/barnaba_pseudotor
Addition of pseudotorsion caclulation eta, theta, eta', and theta' to barnaba package (https://github.com/srnas/barnaba)
mandar5335/accelerated_sampling_with_autoencoder
Accelerated sampling framework with autoencoder-based method
mandar5335/ASE_ANI
ANI-1 neural net potential with python interface (ASE)
mandar5335/ASTAR_poster_2024
This repository contains reference list for information from poster presented in BII, A*STAR, Singapore meeting
mandar5335/barnaba
Analyse Nucleic Acids Structure and Simulations with baRNAba
mandar5335/Begin-Latex-in-minutes
📜 Brief Intro to LaTeX for beginners that helps you use LaTeX with ease.
mandar5335/colvars
Collective variables module for molecular simulation and analysis programs
mandar5335/RDKit_Notebooks_MK
This Repository contains collection of useful RDKit operations from RDKit UGM material as well as different online resources.
mandar5335/deep-learning-coursera
Deep Learning Specialization by Andrew Ng on Coursera.
mandar5335/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
mandar5335/encodermap
python library for dimensionality reduction
mandar5335/ff-fitting-tools
mandar5335/gnina
A deep learning framework for molecular docking
mandar5335/lugano2019
Data for PLUMED tutorial in 2019 in Lugano
mandar5335/mit-deep-learning-book-pdf
MIT Deep Learning Book in PDF format (complete and parts) by Ian Goodfellow, Yoshua Bengio and Aaron Courville
mandar5335/MIT_OCW_Linear_Algebra_18_06
IPython notebooks on Gilbert Strang's MIT course on linear algebra (18.06)
mandar5335/mlreview_notebooks
Notebooks for "A high bias low-variance introduction to Machine Learning for physicists."
mandar5335/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
mandar5335/ParmEd
Parameter/topology editor and molecular simulator
mandar5335/plumed2-automatic-gradients
How to differentiate collective variables in free energy codes: Computer-algebra code generation and automatic differentiation
mandar5335/PlumedAutoDiff-Lugano-2019
Code accompanying my talk at "Open source software for enhanced-sampling simulations"
mandar5335/pyemma_tutorials
How to analyze molecular dynamics data with PyEMMA
mandar5335/PyRosetta.notebooks
Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design
mandar5335/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
mandar5335/scikit-learn
scikit-learn: machine learning in Python
mandar5335/scipy-lecture-notes
Tutorial material on the scientific Python ecosystem
mandar5335/SGOOP
Spectral Gap Optimization of Parameters
mandar5335/SSTMap
Solvation Structure and Thermodynamic Mapping
mandar5335/Theory-of-error-propagation
This contains PDF of book by Taylor J. R. to understand how errors propagate during arithmatic operations.
mandar5335/Tinker
Tinker: Software Tools for Molecular Design