deepmodeling / deepmodeling/DeePTB

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

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Dominant language
Python
Stars
122
Forks
36
PR merge metrics
No merged PRs in 30d

Description

### 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.

![Image](https://github.com/user-attachments/assets/db3e5fce-65a4-459a-9b0f-12509d7f35d4)

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](https://github.com/deepmodeling/DeePTB/blob/57261bb10e5df0b26b9e0170c1becf31e954cc9f/dptb/entrypoints/train.py#L123)

### Additional Context

_No response_

Contributor guide

Open the contributing guide

Research direction

Start at dptb/entrypoints/train.py around line 123 and trace how --init-model handles the model's element set. Compare the requested new-element fine-tuning path, including Li, with the existing training configuration. Done means a defined flag permits adding elements during initialization and the relevant training workflow is verified.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
machine-learning
Issue type
Feature
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
35/100

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