Search Results for "molecules"

Diffusers is the go-to library for state-of-the-art pretrained diffusion models for generating images, audio, and even 3D structures of molecules. Whether you're looking for a simple inference solution or training your own diffusion models, Diffusers is a modular toolbox that supports both. Our library is designed with a focus on usability over performance, simple over easy, and customizability over abstractions. State-of-the-art diffusion pipelines that can be run in inference with just a few...

BioNeMo is an AI-powered framework developed by NVIDIA for protein and molecular generation using deep learning models. It provides researchers and developers with tools to design, analyze, and optimize biological molecules, aiding in drug discovery and synthetic biology applications.

The key difference with current graph deep learning libraries, such as PyTorch Geometric (PyG) and Deep Graph Library (DGL), is that, while PyG and DGL support basic graph deep learning operations, DIG provides a unified testbed for higher level, research-oriented graph deep learning tasks, such as graph generation, self-supervised learning, explainability, 3D graphs, and graph out-of-distribution. If you are working or plan to work on research in graph deep learning, DIG enables you to...

Project Overview: Smart Thermodynamic Modeling with Graph Neural Networks Embark on a cutting-edge journey with our project that harnesses the power of graph neural networks to estimate pure-component parameters of the state-of-the-art Equation of State, ePC-SAFT. Our aim is to empower users to leverage this robust equation without the need for prior experimental data, revolutionizing the calculation of thermodynamic properties and enhancing process simulations. Current...

TreeLiker is a collection of fast algorithms for working with complex structured data in relational form. The data can, for example, describe large organic molecules such as proteins or groups of individuals such as social networks or predator-prey networks etc. The algorithms included in TreeLiker are unique in that, in principle, they are able to search given sets of relational patterns exhaustively, thus guaranteeing that if some good pattern capturing an important feature of the problem...

Mito-MAS-m is a simulator of the mitochondrial inner membrane and the enzymatic complexes embedded in it, implementing a coarse-grained (CG) model of the molecules using rigid structures and Dissipative Particules Dynamics (DPD) as motion equation.