Pinned Repositories
3DInfomax
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
al-folio
A beautiful, simple, clean, and responsive Jekyll theme for academics
alexeyorlov.github.io
Dr. Alexey Orlov's personal website.
altmol
Plugin to show molecule images on mouseover using RDKit and Altair
AutoDock-Vina
AutoDock Vina
AxelRolov
Config files for my GitHub profile.
Best-README-Template
An awesome README template to jumpstart your projects!
biclique
Maximal Biclique Enumeration in Bipartite Graphs
CO2_chemical_solvents
Datasets, models and scripts related to the publication on the design of new amines for the effective CO2 absoprtion.
crem
CReM: chemically reasonable mutations framework
AxelRolov's Repositories
AxelRolov/CO2_chemical_solvents
Datasets, models and scripts related to the publication on the design of new amines for the effective CO2 absoprtion.
AxelRolov/3DInfomax
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
AxelRolov/al-folio
A beautiful, simple, clean, and responsive Jekyll theme for academics
AxelRolov/alexeyorlov.github.io
Dr. Alexey Orlov's personal website.
AxelRolov/altmol
Plugin to show molecule images on mouseover using RDKit and Altair
AxelRolov/AutoDock-Vina
AutoDock Vina
AxelRolov/AxelRolov
Config files for my GitHub profile.
AxelRolov/Best-README-Template
An awesome README template to jumpstart your projects!
AxelRolov/biopandas
Working with molecular structures in pandas DataFrames
AxelRolov/cdr_bench
Benchmarking Dimensionality Reduction Techniques on Chemical Datasets
AxelRolov/CoLiNN
AxelRolov/conformalpredictor
Machine learning accelerated docking screens
AxelRolov/controlled-peptide-generation
source code for https://arxiv.org/abs/2005.11248 "Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics"
AxelRolov/deap
Distributed Evolutionary Algorithms in Python
AxelRolov/espsim
Scoring of shape and ESP similarity with RDKit
AxelRolov/EvoMol
Evolutionary algorithm for molecular properties optimization
AxelRolov/GeneticAlgorithmPython
Source code of PyGAD, a Python 3 library for building the genetic algorithm and training machine learning algorithms (Keras & PyTorch).
AxelRolov/GeoDiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
AxelRolov/GeoLDM
Geometric Latent Diffusion Models for 3D Molecule Generation
AxelRolov/gplearn
Genetic Programming in Python, with a scikit-learn inspired API
AxelRolov/GraphXAI
GraphXAI: Resource to support the development and evaluation of GNN explainers
AxelRolov/hepato-derep-lignin
AxelRolov/LillyMol
LillyMol Public Code
AxelRolov/MultiMAE
MultiMAE: Multi-modal Multi-task Masked Autoencoders, ECCV 2022
AxelRolov/pikachu
Python-based Informatics Kit for Analysing Chemical Units
AxelRolov/prophasm
ProphAsm – a tool for computing simplitigs and k-mer sets manipulation
AxelRolov/ReFine
Official code of "Towards Multi-Grained Explainability for Graph Neural Networks" (NeurIPS 2021) + Pytorch Implementation of recent attribution methods for GNNs
AxelRolov/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
AxelRolov/selfies
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
AxelRolov/zadu
A Python Library for Evaluating the Reliability of Dimensionality Reduction Embeddings