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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.
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.
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.
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
Additional Context
No response
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