IntelLabs / matsciml

Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used materials science datasets, and built on top of PyTorch Lightning, the Deep Graph Library, and PyTorch Geometric.
MIT License
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Multitask ASE interface #224

Closed laserkelvin closed 4 months ago

laserkelvin commented 4 months ago

This PR closes #217 by providing an extended interface for mapping multitask models to ase workflows.

The main changes include:

The AbstractStrategy should be flexible enough to do other potentially more intelligent aggregations, e.g. a weighted average, MoE approaches, etc.

laserkelvin commented 4 months ago

Ergh, issue with one of the tests...

laserkelvin commented 4 months ago

@melo-gonzo just wanted you to take a look at the example before I merge, and if you wanted to clarify what you meant in your question?

melo-gonzo commented 4 months ago

@laserkelvin thanks for the example! I am just curious why you made the change in that line. Feel free to merge ✅