exalearn Goto Github PK

agents

TF-Agents: A reliable, scalable and easy to use TensorFlow library for Contextual Bandits and Reinforcement Learning.

cahn_hilliard_2d

2D CH solver using PETSc

cahnhilliard_2d

2D Cahn Hilliard solver

colmena

Library for steering campaigns of simulations on supercomputers

covid-drug-design

Code and analyses related to the ExaLearn drug design efforts

deepdrivemd

DeepDriveMD implemented with Colmena

design-tutorial

Tutorial materials used by Design subgroup for the ECP Annual Meeting

dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

electrolyte-design

Workflow tools for electrolyte design project

epicorvid

exachem-ase

ASE calculator interface for ExaChem

examol

Designing new molecules as fast as possible with AI and simulation

examol-redoxmers

Designing new redoxmers with ExaMol

exarl

Scalable Framework for Reinforcement Learning

fast-finetuned-forcefields

Toolkit for rapidly assembling forcefields on HPC

hydronet

HydroNet: Benchmark Tasks for Preserving Long-range Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data, at the 34th Conference on Neural Information Processing Systems (NuerIPS), Workshop on Machine Learning and the Physical Sciences [https://arxiv.org/abs/2012.00131]

image_structure

Simple Python library for computing structure function stuff.

maml

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

molecular-graph-descriptors

Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the Global and Local Minimum Energy Structures of Neutral Water Clusters.

multi-site-campaigns

Study of approaches for distributing scientific workflows across multiple computing sites

nfp

Keras layers for end-to-end learning on molecular structure.

nwchem-ensembles-evaluation

Evaluate workflow approaches for steering an ensemble of NWChem computations

oded

Objective Driven Experiment Design framework

parsl

Parsl - Parallel Scripting Library

python-ttm

Python interfaces to the Thole-type model (TTM) potential for water

qcelemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

qcfractal

A distributed compute and database platform for quantum chemistry.

qcportal

A client interface to the QCArchive Project (read-only image of QCFractal)

quantum-chemistry-on-polaris

Planning which codes to use to replace NWChem on Polaris