Pinned Repositories
correlation_metrics
kinase_metadynamics
Sequence agnostic CVs for enhancing kinase simulations.
kinase_msm
set of scripts to analyze kinases
msmbuilder
sklearn-compatible mixture and hidden Markov models
SML_CV
Using supervised machine learning to build collective variables for accelerated sampling
tf_metadynamics
Using neural networks for enhanced sampling in computational biophysics
tica_metadynamics
Efficient sampling of protein mutants via transfer learning from the wild-type simulation
tica_metadynamics_paper_1
Accelerating MD and MSM by running Metadynamics along tICA coordinates
vde-1
Variational Autoencoder for Dimensionality Reduction of Time-Series
vde_metadynamics
Enhanced protein mutational sampling using time-lagged variational autoencoders
msultan's Repositories
msultan/vde_metadynamics
Enhanced protein mutational sampling using time-lagged variational autoencoders
msultan/backup_msultan.github.io
web page
msultan/llm_stuff
msultan/msultan.github.io
web page
msultan/pytorch-tutorial-1
PyTorch Tutorial for Deep Learning Researchers
msultan/torchchem
An experimental repo for experimenting with PyTorch models
msultan/ANTs
Advanced Normalization Tools (ANTs)
msultan/AttentionDeepMIL
Implementation of Attention-based Deep Multiple Instance Learning in PyTorch
msultan/awesome-graph-classification
A collection of important graph embedding, classification and representation learning papers with implementations.
msultan/awesome-production-machine-learning
A curated list of awesome open source libraries to deploy, monitor, version and scale your machine learning
msultan/awesome-single-cell
List of software packages for single-cell data analysis, including RNA-seq, ATAC-seq, etc.
msultan/CellProfiler
An open-source application for biological image analysis
msultan/cmapPy
Assorted tools for interacting with .gct, .gctx files and other Connectivity Map (Broad Institute) data/tools
msultan/dino
PyTorch code for Vision Transformers training with the Self-Supervised learning method DINO
msultan/graph-based-deep-learning-literature
links to conference publications in graph-based deep learning
msultan/huskarl
Deep Reinforcement Learning Framework + Algorithms
msultan/Improving-Mean-Absolute-Error-against-CCE
How to preserve MAE's (mean absolute error) noise-tolerance and improve its fitting ability?
msultan/lemon
A framework for rapidly mining structural information from the Protein Data Bank
msultan/libmolgrid
Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
msultan/LovaszSoftmax
Code for the Lovász-Softmax loss (CVPR 2018)
msultan/oddt
Open Drug Discovery Toolkit
msultan/patterns
A curated collections of Nextflow implementation patterns -- http://nextflow-io.github.io/patterns/index.html
msultan/pretrain-gnns
Strategies for Pre-training Graph Neural Networks
msultan/projector
Interactive plotting of MD projections + molecular viewer with HTML5 and WebGL
msultan/pytorch
Tensors and Dynamic neural networks in Python with strong GPU acceleration
msultan/rdkit-scripts
A collection of cheminformatics scripts that use rdkit
msultan/Reinvent
msultan/scikit-ued
Collection of algorithms and routines for (ultrafast) electron diffraction
msultan/SimpleITK
SimpleITK: a simplified layer build on top of the Insight Toolkit (ITK), intended to facilitate its use in rapid prototyping, education and interpreted languages.
msultan/the-incredible-pytorch
The Incredible PyTorch: a curated list of tutorials, papers, projects, communities and more relating to PyTorch.