ashtawy Goto Github PK

3dinfomax

Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.

aizynthfinder

A tool for retrosynthetic planning

ashtawy.github.io

Hossam Ashtawy's Personal Page

awesome-graph-transformer

Papers about graph transformers.

carnd-advanced-lane-lines

carnd-behavioral-cloning-p3

carnd-capstone

ROS meets Lincoln MKZ: Driving by wire with ROS and TensorFlow

carnd-extended-kalman-filter-project

The use of kalman filter to estimate the state of a moving object of interest with noisy lidar and radar measurements.

carnd-kidnapped-vehicle-project

Vehicle Localization Using Particle Filter

carnd-mpc-project

Model Predictive Control for Autonomous Vehicles

carnd-path-planning-project

Create a path planner that is able to navigate a car safely around a virtual highway

carnd-pid-control-project

PID Controller to drive a vehicle autonomously

carnd-semantic-segmentation

Identifying roads in images using Fully Convolutional Neural Networks

carnd-unscented-kalman-filter-project

Unscented Kalman Filter for Sensor Fusion

carnd-vehicle-detection

dcmflow

Nested Logit Model with TensorFlow

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deeptraffic

Deep Reinforcement Learning for Highway Traffic

druggpt

DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins

equibind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

equivariantmultipolegnn

Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.

espsim

Scoring of shape and ESP similarity with RDKit

guojeff.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

gypsum_dl

Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tautomeric, chiral, cis/trans isomeric, and ring-conformational states.

hotspots

A knowledge-based method for determining small molecule binding "hotspots".

idd-papers-generative-applicability-domains

Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.

ign

InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictions

model_predictive_control_in_tensorflow

Implementing Model Predictive Control In Python (Tensorflow) and C++ (Eigen & Ipopt)

mol-instructions

Mol-Instructions is a Large-Scale Biomolecules Instruction Dataset for Large Language Models.

molbloom

Molecular bloom filter tool