512 Open source projects that are alternatives of or similar to mdgrad

Monte Carlo and Molecular Dynamics Simulation Package

Molecular simulation in Julia

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

A curated list of Python packages related to chemistry

⚛⚗ A desktop App which displays the periodic table

Notebook-integrated tools for molecular simulation and visualization

The chemistry library you were waiting for

GUI for OPEM library

OPEM (Open Source PEM Fuel Cell Simulation Tool)

Teaching Utility for Classical Atomistic Simulation.

Tensorflow + Molecules = TensorMol

Molecular dynamics simulation software

active learning for accelerated high-throughput virtual screening

Code snippets and solutions for the Introduction to Deep Learning and Neural Networks Course hosted in educative.io

Summary of social recommendation papers and codes

XDrawChem is a two-dimensional molecule drawing program.

A lit-element web component that uses Three.js to display an STL model file.

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

Code for "Distributed, Egocentric Representations of Graphs for Detecting Critical Structures" (ICML 2019)

Modeling molecular ensembles with scalable data structures and parallel computing

A collection of Guild Wars 2 Tools.

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

PyTorch code for CVIU paper "AC-VRNN: Attentive Conditional-VRNN for Multi-Future Trajectory Prediction"

Implementation of "GNNAutoScale: Scalable and Expressive Graph Neural Networks via Historical Embeddings" in PyTorch

Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word

lit-html support for ESLint

A Polymer element for easily updating a webpage's title, such as in a SPA.

Fermi quantum chemistry program

lit-element building blocks for charts and visualization (based on d3.js v5)

Packmol - Initial configurations for molecular dynamics simulations

High quality web component for modal dialogs. Part of the Vaadin platform.

TypeScript based, boilerplate-less, Polymer toolbox friendly Polymer Modules

Code of the NeurIPS 2021 paper: Language and Visual Entity Relationship Graph for Agent Navigation

A chip web component made with Polymer 2 following Material Design guidelines

source code for signed graph attention networks (ICANN2019) & SDGNN (AAAI2021)

Reimagination of SimpleGTD.com using Elm and Polymer.

AAAI 2020 - ASAP: Adaptive Structure Aware Pooling for Learning Hierarchical Graph Representations

Context-Aware Visual Compatibility Prediction (https://arxiv.org/abs/1902.03646)

🔥 Synthesis is Meteor + Polymer

organic chemistry reaction prediction using NMT with Attention

Have too many tabs opened on Chrome? This extension helps you organize your tabs on windows per projects.

Go + Polymer MultiTenancy on AppEngine

A mobile chemistry calculator with Flutter.

Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbour lists, etc.

Subgraph Neural Networks (NeurIPS 2020)

User-oriented public repository of Gate (macros, examples and user contributions)

Weighted Ensemble simulation framework in Python

A python package for Abel and inverse Abel transforms

Double Pendulum Playground

Implementation of the WSDM 2021 paper "Node Similarity Preserving Graph Convolutional Networks"

Densely Connected Graph Convolutional Networks for Graph-to-Sequence Learning (authors' MXNet implementation for the TACL19 paper)

Horizontal toolbar containing items that can be used for label, navigation, search and actions

Code and data for ECML-PKDD paper "Social Influence Attentive Neural Network for Friend-Enhanced Recommendation"

Periodic table, physical constants, and molecule parsing for quantum chemistry.

🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.

Implementation of the paper "Certifiable Robustness and Robust Training for Graph Convolutional Networks".

A Python library and command line interface for automated free energy calculations

Now in the main repository as Component

Periodum: An Interactive, Open-Source Periodic Table!

Vidyano Web²