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v1.3.2: Modernization stage 2#37

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nitinmad merged 9 commits intomasterfrom
nitinmad
Dec 6, 2025
Merged

v1.3.2: Modernization stage 2#37
nitinmad merged 9 commits intomasterfrom
nitinmad

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@nitinmad nitinmad commented Dec 6, 2025

Summary

This PR continues ChemML modernization, with AutoML updates to improve usability, bringing Keras 3 compatibility, and migrating CI/CD infrastructure from Travis CI to GitHub Actions, with cross-platform testing on Ubuntu, macOS, and Windows.

Key Changes

AutoML Enhancements

  • Enhanced AutoML multi-core processing with user selection for running only lighter models; much faster runtime, but potentially less accurate models as a result
  • Added XGBoost to regression model space for AutoML
  • Added Mordred descriptors as featurization option for AutoML
  • GradientBoostingRegressor and SVR now unavailable in AutoML for datasets>1000 rows due to exponential computational resource increase

Keras 3 Compatibility

  • Removed unsupported decay parameter from Adam initialization
  • Fixed multi-output model metrics using dictionary-based mapping to prevent duplicate metric naming
  • Added mixed precision policy initialization to prevent ml_dtypes.float4_e2m1fn compatibility errors with TensorFlow 2.19+
  • Updated LorentzLorenz model compilation for Keras 3 requirements

CI/CD Infrastructure

  • Created GitHub Actions workflow with cross-platform matrix (Ubuntu, macOS, Windows) × Python 3.12
  • Replaced Travis CI with native GitHub Actions (removed .travis.yml)
  • Removed Codecov dependency in favor of GitHub-native artifact uploads for coverage reports

Other Features and Improvements

  • Added get_params() method to MLP class for ChemML AutoML compatibility
  • Updated README with GitHub Actions badge and GitHub releases link
  • Comprehensive CHANGELOG documenting v1.3.2 release

Bug Fixes

  • Fixed unreachable else statement in mlp.py _parse_opt_config method
  • Fixed openbabel import failures in CI/CD by adding openbabel-wheel
  • Removed unused turtle import from explain.py that was causing macOS CI failures

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nitinmad commented Dec 6, 2025

PR tests passed. ignoring codecov as it is outdated.

@nitinmad nitinmad merged commit 888982c into master Dec 6, 2025
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