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Enhancement Request: Allow Adding New Elements when Fine-Tuning with --init-model #218

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Franklalalala opened this issue Nov 7, 2024 · 0 comments

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@Franklalalala
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Background

It is a common approach to fine-tune a pre-trained AI model to related domain. e.g. transfer a QH9 pre-trained DPTB model to Li binded electrolyte molecules.

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When utilizing the --init-model setting in DPTB for fine-tuning, the current implementation does not support the introduction of new elements (e.g., Lithium - Li in the mentioned case). This limitation restricts the model's adaptability to novel chemical domains.

Describe the solution you'd like

add flag to allow the change of elements here

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