Pacific Northwest National Laboratory (Public) ORG

Pytorch-based framework for solving parametric constrained optimization problems, physics-informed system identification, and parametric model predictive control.

Python package for hypergraph analysis and visualization.

OpenCGRA is an open-source framework for modeling, testing, and evaluating CGRAs.

A low-level OpenQASM benchmark suite for NISQ evaluation and simulation. Please see our paper for details.

Scalable High-performance Algorithms and Data-structures

Complete Project Documentation

High-performance power grid optimization for stochastic, security-constrained, and multi-period ACOPF problems.

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Learning-to-Optimize for Mixed-Integer Non-Linear Programming

Lamellar is an asynchronous tasking runtime for HPC systems developed in RUST

ChemReasoner - Catalyst Discovery via Large Language Model-driven Reasoning

Differentiable predictive control (DPC) policy optimization examples.

In silico chemical library engine for high-accuracy chemical property prediction

Agent Cage is a Docker-based sandbox prototype that gives AI agents complete access to an Ubuntu environment while experimenting with IT-grade network control.

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DM-Sim: Quantum Simulator on GPU Cluster using Density Matrix

LLM Agent that leverages cheminformatics tools to provide informed responses.

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A Graph Neural Network for molecular property prediction with four levels of Interpretability.

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A C++ Library for Influence Maximization

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Custom themes and styles for Palantir's Blueprint js React component library

A C++ based quantum transpiler for NISQ devices

Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)

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Database of building energy standards data for building energy simulation

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This package includes the implementation for four sparse linear algebra kernels: Sparse-Matrix-Vector-Multiplication (SpMV), Sparse-Triangular-Solve (SpTRSV), Sparse-Matrix-Transposition (SpTrans) and Sparse-Matrix-Matrix-Multiplication (SpMM) for Single-node Multi-GPU (scale-up) platforms such as NVIDIA DGX-1 and DGX-2.

Lamellar is an asynchronous tasking runtime for HPC systems developed in RUST

A high-dimensional Kolmogorov-Smirnov distance for comparing high dimensional distributions

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ML Benchmarks in Algebraic Combinatorics

Global Memory and Threading runtime system

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SV-Sim: Scalable PGAS-based State Vector Simulation of Quantum Circuits

NWQEC: A toolkit for fault-tolerant quantum circuit transpilation and T-count optimization.

GLIMPSE is a graph-based web application to visualize and update distribution power grid models.

Learning Neural Differential Algebraic Equations via Operator Splitting

pyCHIP is a tool for segmentation and feature classification in transmission electron microscopy (TEM) images based on a small support set of user-provided examples.

Layered enrichment analysis tool enables facile enrichment using various statistics at once.

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Interconnection Innovation e-Xchange (i2x) Test Systems

GeoCLUSTER is a Python-based web application that provides a collection of interactive methods for streamlining the visualization of the technical and economic modeling of closed-loop geothermal systems.

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Performance curve generator for building energy simulation

Generalized block diagram modeling of power electronic converters for grid solar and storage applications.

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A suite of scripts that helps evaluate and visualize the grid reliability risk due to events introduced by large dynamic digital loads (LDDLs) at the planning stage.

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Quantitative NMR analysis through least-squares fit of spectroscopy data

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This software tool automatically creates the semantic model that building system applications need by leveraging data that exists in existing practice building design tools.

Second Order Optimizers for Machine Learning

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Control Strainer (ConStrain) is a data-driven knowledge-integrated framework that automatically verifies that building system controls function as intended.

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Microgrid Component Optimization for Resiliency Tool

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CardSharp: A python library for generating MCNP 6 input decks

Learning to Optimize with Proximal Operators (LOPO)

Low precision-based nearest neighboring particle searching algorithm

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A collection of applications to benchmark SODA hardware generation capabilities

AutoLabs is a Streamlit-based application for designing, simulating, and evaluating chemical experiments.

A pilot project exploring the use of Large Language Models (LLMs) to automatically generate, optimize, and validate Control Description Language (CDL) modules for building equipment and HVAC systems.

OpenEDI - System Integration (OEDI-SI) - PNNL Distributed Optimal Power Flow (DOPF)

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High-performance variant of pre-ranked Gene Set Enrichment Analysis (GSEA). Capable of testing gene sets where each gene has an expected direction of change from prior experiments.

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Multi-GPU Graph Community Detection using CUDA

An R package containing tools to prepare, analyze, and visualize named lists of sets, with an emphasis on molecular signatures (such as gene sets).

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Scientific multimodal instruction tuning with large language and vision models.

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An introductory course for earth scientists interested in learning ml/ai application and approaches with geophysical data

A frontend library for hybrid CV-DV computation based on Pennylane

Computer Vision Redshift Estimation using PanSTARRs, WISE, and GALEX

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PERFECT Suite

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Python wrapper around TopQuadrant/shacl: SHACL API in Java based on Apache Jena.

This project combines few-shot machine learning with a multimodal framework for electron microscope data quantification.

Graph-component approach to defect identification in large atomistic simulations

System Identification with Stability Enhanced Gaussian Processes and Variational Autoencoders.

A software tool for omics-agnostic automated quality control of mass spectrometry data.

Physics-Guided Continual Learning for Aqueous Organic Redox Flow Battery

This repository contains the COMcheckWeb API Python package. It provides tools and scripts for working with the COMcheckWeb API and is intended to be used as a Python package maintained with `uv` for package management.

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Nekton Interactin Monitoring System

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Code and data fro QuGCM and ADAPT-GCM

Homepage of the Risk Analysis Framework for Tropical Cyclones (RAFT), a suite of physics and AI tools for efficiently simulating millions of hurricanes

A general tool to convert json (nested data) to RDF (graph data).

This GitHub repo contains works under the PermitAI project.

Distributed photovoltaics protection software toolkit

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ADEPT: Agentic Discovery and Exploration Platform for Tools — A three-tier secure framework for multi-agent scientific workflows with 28+ MCP tools, 10 client interfaces, and declarative multi-LLM configuration.

Sedimentation and microPhysics Accurate and Efficient Coupler/Integrator for Earth Systems

Language Inspired Super Resolution Architecture

UUDEX: Universal Utility Data Exchange

A rules engine for RDF graph data

CoSim Toolbox

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Open Applied Topology (Python bindings)

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DeepONets for interpreting x-ray spectra by converting XANES to EXAFS

Energy cost calculator for EnergyPlus simulation

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Module-grounded Earth System Model analysis with typed Python tools and LLM-generated YAML workflows for reproducible E3SM diagnostics.

Foundation for Interstitial Infrastructure

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The Healthy Buildings Toolkit is a DOE-funded project to integrate energy efficiency and occupant productivity and well-being in federal buildings. 

SEAK Suite

TBEEAM is a Modelica library that facilitates the creation of simulation models of building electrical systems using templates. TBEEAM provides a set of example templates along with guidance on how to create new templates for other electrical system architectures.

RDF2EMO is a python library that semi-automatically creates Modelica simulation models of whole-building electrical systems from RDF semantic models using the TBEEAM Modelica library. RDF2EMO and TBEEAM enable users without significant Modelica or software development expertise to create whole-building simulation models.

APT Clustering Visualizer

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LLM-assisted PTM hypothesis generation from proteomics mass spectrometry data.

Thermoelectric Capacity at Risk Analysis Tool for ERCOT

This page is now OUTDATED. Please visit: https://data.pnnl.gov/group/nodes/project/34302

MARLOWE pipeline: organism source characterization for forensic proteomics

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Behind-the-meter Infrastructure Costs for Electrification Progression (BICEP) model

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Implementation of IEEE CLUSTER 2024 paper: "MassiveGNN: Efficient Training via Prefetching for Massively Connected Distributed Graphs""

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AI4GSD is an end-to-end vision AI toolkit to map sediment grain size distribution from drone and smartphone photos and videos.

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autonomous research platform for catalyst discovery

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Grid Oscillations and Dynamics Assessment Considering Hydropower Operations

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Harmonizing Complex Datasets for Chem-Bio Defense

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This codebase autonomously controls scientific instrumentation, processes data, and enables human-in-the-loop decision making for a plug-flow-reactor.

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Prediction of boron coordination may provide insight into the relationship between glass composition, structure, and properties, allowing glasses to be designed around desired properties. This package provides trained machine learning (ML) and analytical models for prediction of N4, as well as the code used to train the models.

MARLOWE pipeline: organism source characterization for forensic proteomics

MARLOWE pipeline: organism source characterization for forensic proteomics

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Automated Docker build repo for EnergyPlus

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Helm Chart for Apache Nifi

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Python bindings for JIGSAW: a Delaunay-based unstructured mesh generator.

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Implementations of the function and logistic regression tasks using Conjugate and Neural Tangent Kernels extracted from neural networks

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