Download Latest Version v2.2.0 Atom and bond property prediction + Foundation Models source code.tar.gz (136.5 MB)
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README.md 2025-03-03 1.5 kB
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What's Changed

Important changes * CLI implementation of RIGR as an option in --multi-hot-atom-featurizer-mode by @akshatzalte in https://github.com/chemprop/chemprop/pull/1172

A new featurization scheme, RIGR (Resonance Invariant Graph Representation), is now available. To access it via the CLI, use --multi-hot-atom-featurizer-mode rigr. This featurizer uses only resonance invariant features so it treats all resonance structures of a molecule identically. It uses a subset of the atom and bond features from the default v2 featurizer. With 60% fewer features, RIGR has shown comparable or superior performance across a variety of property prediction tasks in a forthcoming manuscript. An example Jupyter notebook is also provided.

Other changes * Apply task_weights to default loss function in CLI by @craabreu in https://github.com/chemprop/chemprop/pull/1170 * Check if dropout prop needs to be restored by @KnathanM in https://github.com/chemprop/chemprop/pull/1178 * Message Passing Error Message Fix by @twinbrian in https://github.com/chemprop/chemprop/pull/1161 * Fix metrics problems - Cuda-> CPU, no _defaults by @KnathanM in https://github.com/chemprop/chemprop/pull/1179 * Update convert script for v1.4 by @KnathanM in https://github.com/chemprop/chemprop/pull/1176

New Contributors

Full Changelog: https://github.com/chemprop/chemprop/compare/v2.1.1...v2.1.2

Source: README.md, updated 2025-03-03