Search Results for "molecular dynamics software"

...Version 2 modernizes the stack with a cleaner core package and breaking changes relative to V1, focusing on simpler installs and a stable API surface for production and research. The centerpiece models (e.g., UMA variants) plug directly into the ASE ecosystem via a FAIRChem calculator, so users can run relaxations, molecular dynamics, spin-state energetics, and surface catalysis workflows with the same pretrained network by switching a task flag. Tasks span heterogeneous domains—catalysis (OC20-style), inorganic materials (OMat), molecules (OMol), MOFs (ODAC), and molecular crystals (OMC)—allowing one model family to serve many simulations. The README provides quick paths for pulling models (e.g., via Hugging Face access), then running energy/force predictions on GPU or CPU.

Transformers4Rec is an advanced recommendation system library that leverages Transformer models for sequential and session-based recommendations. The library works as a bridge between natural language processing (NLP) and recommender systems (RecSys) by integrating with one of the most popular NLP frameworks, Hugging Face Transformers (HF). Transformers4Rec makes state-of-the-art transformer architectures available for RecSys researchers and industry practitioners. Traditional recommendation...

Neural Tangents is a high-level neural network API for specifying complex, hierarchical models at both finite and infinite width, built in Python on top of JAX and XLA. It lets researchers define architectures from familiar building blocks—convolutions, pooling, residual connections, and nonlinearities—and obtain not only the finite network but also the corresponding Gaussian Process (GP) kernel of its infinite-width limit. With a single specification, you can compute NNGP and NTK kernels,...

TF Quant Finance is a high-performance library of quantitative finance components built on TensorFlow, aimed at research and production workloads. It implements pricing engines, risk measures, stochastic models, optimizers, and random number generators that are differentiable and vectorized for accelerators. Users can value options and fixed-income instruments, simulate paths, fit curves, and calibrate models while leveraging TensorFlow’s jit compilation and automatic differentiation. The...

This project is a rewritten of an initial project that I've called GLUE and created in 2005. I'm trying to readapt it for Python 2.7.3 and GCC 4.6.3 The library has to be build as a simple Python extension using >python setup.py install and allows to create different kind of servers, clients or hybryds (clients-servers) over (TCP/UDP) using the Ipv6 Protocol. The architecture of the code is based on brain architecture. Will put an IPv6 adress active available as soon as...