Alexey Orlov's Projects
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
A beautiful, simple, clean, and responsive Jekyll theme for academics
Dr. Alexey Orlov's personal website.
Plugin to show molecule images on mouseover using RDKit and Altair
AutoDock Vina
Config files for my GitHub profile.
An awesome README template to jumpstart your projects!
Maximal Biclique Enumeration in Bipartite Graphs
A community resource to develop ontologies to map Bio2RDF to community developed ontologies
Scripts that Bio2RDF users have created to generate RDF versions of scientific datasets
Working with molecular structures in pandas DataFrames
Official git repository for Biopython (originally converted from CVS)
Benchmarking Dimensionality Reduction Techniques on Chemical Datasets
Code and material necessary for the reproduction of the results in the paper "Application of deep metric learning to molecular similarity".
Converting chemical formulae to fingerprints and then compared for similarity in Milvus.
Datasets, models and scripts related to the publication on the design of new amines for the effective CO2 absoprtion.
Machine learning accelerated docking screens
source code for https://arxiv.org/abs/2005.11248 "Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics"
CReM: chemically reasonable mutations framework
Distributed Evolutionary Algorithms in Python
Dynamic Network Analysis library
Scoring of shape and ESP similarity with RDKit
Python package for building, comparing, annotating, manipulating and visualising trees. It provides a comprehensive API and a collection of command line tools, including utilities to work with the NCBI taxonomy tree.
Evolutionary algorithm for molecular properties optimization
Source code of PyGAD, a Python 3 library for building the genetic algorithm and training machine learning algorithms (Keras & PyTorch).
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Geometric Latent Diffusion Models for 3D Molecule Generation