Atom Modeling PipeLine

Software · Sat Oct 26 00:00:00 EDT 2019

DOI:https://doi.org/10.11578/dc.20191211.1· OSTI ID:code-32934 · Code ID:32934

Minnich, Amanda Jean ^[1]; McLoughlin, Kevin S ^[1]; Allen, Jonathan E ^[1]; Forsyth, Ryan M ^[1]

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1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

This repository contains code for the computational framework to build ML models for drug discovery purposes. Our end-to-end pipeline extracts features from model-ready datasets and trains and saves the model to our model zoo or to disk. Our pipeline generates a variety of molecular features and both shallow and deep ML models. The HPC-specific module we have developed conducts efficient parallelized search of the model hyperparameter space and reports the best-performing hyperparameters for each of these feature/model combinations.

• Short Name / Acronym: AMPL
• Site Accession Number: 997148
• Software Type: Scientific
• License(s): MIT License
• Research Organization: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)

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  Primary Award/Contract Number:

  AC52-07NA27344
• DOE Contract Number: AC52-07NA27344
• Code ID: 32934
• OSTI ID: code-32934
• Country of Origin: United States