Python Molecular-dynamics-simulations Resources

DockStream Description DockStream is a docking wrapper providing access to a collection of ligand embedders and docking backends. Docking execution an

JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design This repository contains code for the paper: JA

Evidential Deep Learning for Guided Molecular Property Prediction and Discovery Ava Soleimany*, Alexander Amini*, Samuel Goldman*, Daniela Rus, Sangee

fluidnet_cxx: Accelerating Fluid Simulation with Convolutional Neural Networks. A PyTorch/ATen Implementation. This repository is based on the paper,

DiffHand This repository contains the implementation for the paper An End-to-End Differentiable Framework for Contact-Aware Robot Design (RSS 2021). I

Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics This work will be published in Nature Biomedical

Squidpy is a tool for the analysis and visualization of spatial molecular data. It builds on top of scanpy and anndata, from which it inherits modularity and scalability. It provides analysis tools that leverages the spatial coordinates of the data, as well as tissue images if available.

Physics-aware Difference Graph Networks for Sparsely-Observed Dynamics This repository is the official PyTorch implementation of "Physics-aware Differ

Part of the 9th place solution for the Bristol-Myers Squibb – Molecular Translation challenge translating images containing chemical structures into I

VID-Fusion VID-Fusion: Robust Visual-Inertial-Dynamics Odometry for Accurate External Force Estimation Authors: Ziming Ding , Tiankai Yang, Kunyi Zhan

[PDF] | [Slides] The official implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021 Long talk) Installation Inst

BridgeWalk is a partially-observed reinforcement learning environment with dynamics of varying stochasticity. The player needs to walk along a bridge to reach a goal location. When the player walks off the bridge into the water, the current will move it randomly until it gets washed back on the shore. A good agent in this environment avoids this stochastic trap

MolRep: A Deep Representation Learning Library for Molecular Property Prediction Summary MolRep is a Python package for fairly measuring algorithmic p

The MDAkit for membrane curvature analysis is part of the Google Summer of Code program and it is linked to a Code of Conduct.

BMS-Molecular-Translation Introduction This is a pipeline for Bristol-Myers Squibb – Molecular Translation by Vadim Timakin and Maksim Zhdanov. We got

Memory In Memory Networks It is based on the paper Memory In Memory: A Predictive Neural Network for Learning Higher-Order Non-Stationarity from Spati

QuanTaichi: A Compiler for Quantized Simulations (SIGGRAPH 2021) Yuanming Hu, Jiafeng Liu, Xuanda Yang, Mingkuan Xu, Ye Kuang, Weiwei Xu, Qiang Dai, W

This repo contains code for our paper State-only Imitation with Transition Dynamics Mismatch published at ICLR 2020. The code heavily uses the RL mach

Contact and Human Dynamics from Monocular Video This is the official implementation for the ECCV 2020 spotlight paper by Davis Rempe, Leonidas J. Guib

SkipGNN: Predicting Molecular Interactions with Skip-Graph Networks Molecular interaction networks are powerful resources for the discovery. While dee

PyDy, short for Python Dynamics, is a tool kit written in the Python programming language that utilizes an array of scientific programs to enable the study of multibody dynamics. The goal is to have a modular framework and eventually a physics abstraction layer which utilizes a variety of backends that can provide the user with their desired workflow

Few-shot Graph Learning for Molecular Property Prediction Introduction This is the source code and dataset for the following paper: Few-shot Graph Lea

NetworkX is a Python package for the creation, manipulation, and study of the structure, dynamics, and functions of complex networks.

Dataset Cartography Code for the paper Dataset Cartography: Mapping and Diagnosing Datasets with Training Dynamics at EMNLP 2020. This repository cont

TrajNet++ : The Trajectory Forecasting Framework PyTorch implementation of Human Trajectory Forecasting in Crowds: A Deep Learning Perspective TrajNet

Navier-Stokes-numerical-solution-using-Python- Python script for Linear, Non-Linear Convection, Burger’s & Poisson Equation in 1D & 2D, 1D D

Differentiable molecular simulation of proteins with a coarse-grained potential This repository contains the learned potential, simulation scripts and

This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data.

Neural Tangents ICLR 2020 Video | Paper | Quickstart | Install guide | Reference docs | Release notes Overview Neural Tangents is a high-level neural

Diffraction Simulations - Angular Spectrum Method Implementation of the Angular Spectrum method in Python to simulate Diffraction Patterns with arbitr