Pinned Repositories
active_learning
(batched) Bayesian Optimization. Example usage:
ActiveLearningCG
Some codes for "Discovery of Self-Assembling pi-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation"
auto_top
backmap
Painless coarse-grained to AA Backmapping
coarse2fine_VAE
deeptime
Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation
GAN_DDPM_conditional_molecular_structure_generation
A Comparison of Generative Modelling Approaches for Conditional Molecular Structure Generation
geometry_analysis
A sample package for the MolSSI software summer school
graphlets
Package for performing graphlet decomposition
MLP-Neural-Network-From-Scratch
Tutorial detailing how to build a multilayer perceptron from scratch
KirillShmilovich's Repositories
KirillShmilovich/MLP-Neural-Network-From-Scratch
Tutorial detailing how to build a multilayer perceptron from scratch
KirillShmilovich/graphlets
Package for performing graphlet decomposition
KirillShmilovich/ActiveLearningCG
Some codes for "Discovery of Self-Assembling pi-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation"
KirillShmilovich/GAN_DDPM_conditional_molecular_structure_generation
A Comparison of Generative Modelling Approaches for Conditional Molecular Structure Generation
KirillShmilovich/active_learning
(batched) Bayesian Optimization. Example usage:
KirillShmilovich/backmap
Painless coarse-grained to AA Backmapping
KirillShmilovich/coarse2fine_VAE
KirillShmilovich/geometry_analysis
A sample package for the MolSSI software summer school
KirillShmilovich/auto_top
KirillShmilovich/deeptime
Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation
KirillShmilovich/PiConjugatedPeptides
KirillShmilovich/DIG
A library for graph deep learning research
KirillShmilovich/GM_tutorial
KirillShmilovich/gnina-torch
🔥 PyTorch implementation of GNINA scoring function for molecular docking
KirillShmilovich/graph_match_ae
KirillShmilovich/insitro-research
Insitro's repository for public research code
KirillShmilovich/MDRL
KirillShmilovich/mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
KirillShmilovich/mm_2019_ss_1_package
KirillShmilovich/mm_2019_sss_1
KirillShmilovich/MolBuilder
KirillShmilovich/msf_2022b
KirillShmilovich/periodic-table
A periodic table site
KirillShmilovich/periodic-table-1
KirillShmilovich/pytorch-lightning
The lightweight PyTorch wrapper for high-performance AI research. Scale your models, not the boilerplate.
KirillShmilovich/temp
KirillShmilovich/temp_test
KirillShmilovich/temporally_coherent_c2f
KirillShmilovich/WorkCurveOptim