deepmd-finetune-dpa3

Fine-tunes a pre-trained DPA3 model on a downstream dataset using DeePMD-kit.

124|25|Updated Feb 20, 2026
One-click install
npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill deepmd-finetune-dpa3
Or copy as Structured Prompt for Agent
Please help me install this Agent Skill.
Skill: deepmd-finetune-dpa3
Source: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/main/machine-learning-potentials/deepmd-finetune-dpa3
Command: npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill deepmd-finetune-dpa3

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Fine-tune a pre-trained DPA3 model on a downstream dataset to adapt to new tasks.

Core Features & Use Cases

  • Supports fine-tuning from a self-trained single-task DPA3 model, a multi-task pre-trained model, or built-in pretrained models downloaded via dp pretrained download.
  • Handles single-task and multi-task workflows, including choosing appropriate model branches and data configurations.
  • Provides guidance for preparing input.json, selecting learning rates, and freezing/testing the fine-tuned model.

Quick Start

Prepare downstream data and run the fine-tuning command with a chosen pretrained DPA3 model and an input.json.

Frequently Asked Questions about deepmd-finetune-dpa3

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I fine-tune a pretrained DPA3 model on a downstream dataset?

To fine-tune a pretrained DPA3 model, you need DeePMD-kit with a PyTorch backend, a downstream dataset, and an input.json matching your chosen architecture. You then execute the fine-tuning command with your selected model and configuration.

Can I fine-tune a multi-task pretrained DPA3 model for a specific downstream task?

Yes, you can fine-tune a multi-task pretrained DPA3 model. The process supports optional model-branch selection, allowing you to target specific model branches and configure data appropriately for your single-task downstream workflow.

What pretrained models are supported for DPA3 fine-tuning?

DPA3 fine-tuning supports three scenarios: starting from a self-trained single-task model, a multi-task pretrained model, or built-in pretrained models acquired via the dp pretrained download command.

Do I need DeePMD-kit with a PyTorch backend to fine-tune DPA3 models?

Yes, DeePMD-kit with a PyTorch backend is required to fine-tune DPA3 models. You also need an input.json that matches the chosen DPA3 architecture to properly configure the training and data processing.

How do I prepare an input.json file for DPA3 model fine-tuning?

Preparing an input.json for DPA3 fine-tuning involves matching the configuration to your chosen architecture and selecting appropriate learning rates. The skill provides guidance on configuring data settings and freezing or testing the model.

What is the best way to adapt a built-in DPA3 model to new tasks?

The best way to adapt a built-in DPA3 model to new tasks is by fine-tuning it on your downstream data. You download the model using dp pretrained download, configure your input.json, and run the fine-tuning workflow to adapt it.