Bayesian optimization in PyTorch

Machine learning algorithms for many-body quantum systems

The original source codes and data for the classical simulation with USCI ansatz

Efficient parallel quantum chemistry DMRG in MPO formalism

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

Multiresolution Adaptive Numerical Environment for Scientific Simulation

NWChem: Open Source High-Performance Computational Chemistry

Cartographic rendering and mesh analytics powered by PyVista 🌍

Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs

High-Performance Symbolic Regression in Python and Julia

Differentiable, Hardware Accelerated, Molecular Dynamics

Official repository of the Wannier90 code

Qwen3.6 is the large language model series developed by Qwen team, Alibaba Group.

Perplexity open source garden for inference technology

Code for the paper "Online Reasoning Calibration: Test-Time Training Enables Generalizable Conformal LLM Reasoning"

Molecular Orbital PACkage

Message Passing Neural Networks for Molecule Property Prediction

OpenMM is a toolkit for molecular simulation using high performance GPU code.

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

ScaLAPACK development repository

CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry

Learning in infinite dimension with neural operators.

The WeightWatcher tool for predicting the accuracy of Deep Neural Networks

A repository for quantum chemistry basis sets

Domain-specific language designed to streamline the development of high-performance GPU/CPU/Accelerators kernels

A c++ program for high-precision atomic structure calculations of one and two valence systems. Uses Hartree-Fock + correlation potential method. Can calculate ionisation cross sections with large o…

ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.