v3.2.0b0 #5499
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Highlights
DPA4/SeZM
We are excited to introduce DPA4/SeZM in DeePMD-kit, bringing the next generation of high-accuracy, high-efficiency machine-learning interatomic potentials to the Deep Modeling community.
DPA4 is designed for the era of Large Atomistic Models (LAMs): it pushes the accuracy-cost frontier by combining strong SE(3)-equivariant modeling power with dramatically reduced training cost. Built around an EMFA SO(2)-equivariant convolution, DPA4 uses edge-conditioned low-rank equivariant products, multi-focus nonlinear message updates, and envelope-gated attention to deliver excellent accuracy without relying on oversized models or massive training budgets.
In benchmark results reported in the DPA4 paper, DPA4-Pro achieves the best Combined Performance Score on Matbench Discovery, while compact DPA4 variants outperform much larger baselines with far fewer parameters and substantially lower training compute. On SPICE-MACE-OFF, DPA4 also sets a new accuracy-cost Pareto frontier for molecular energy and force prediction.
Highlights
torch.compile, enabling up to about 3x wall-clock speedup in reported settings.DPA4 shows that top-tier accuracy no longer has to come with top-tier compute cost. With this release, DeePMD-kit makes the new DPA4/SeZM architecture available to researchers and developers who want to train accurate, efficient, and physically consistent interatomic potentials for materials, molecules, and future large atomistic model pretraining.
Learn more in the paper: DPA4: Pushing the Accuracy-Cost Frontier of Interatomic Potentials with EMFA SO(2) Convolution.
New features in models and training strategies
add_chg_spin_ebd,sequential_update,use_default_pf, and decoupling ofcharge_spinfrom fparam, improving its handling of charge and spin information.Beta: The exportable PyTorch backend (
pt_expt)An exportable PyTorch backend (
pt_expt) is added based on the Array API,torch.export, andtorch.compile. The usage of the Array API makes it accessible to almost all models. The old PyTorch backend will be deprecated in the future, since TorchScript has been deprecated by the PyTorch team. Try the new backend usingdp --pt-expt train input.json.The exportable PyTorch backend received a major expansion in this release, covering new model types, training workflows, evaluation interfaces, data handling, and deployment support. It now supports Linear Energy Model, DeepSpin, multi-task training, missing losses for spin/DOS/tensor/property tasks, and new evaluation APIs such as eval_typeebd, eval_descriptor, and eval_fitting_last_layer. The backend also adds support for dp compress, dp finetune, dp change-bias, .pt training checkpoints in DeepEval, LMDB datasets, pluggable neighbor-list strategies, and efficient O(N) vesin neighbor lists for Python/ASE inference. In addition,
.pt2AOTInductor-based C/C++ inference is now available for DPA1/DPA2/DPA3 models, with improved export/loading tests and multi-rank LAMMPS support for GNN models. Together, these changes makept_exptmuch closer to a complete experimental PyTorch backend for training, evaluation, deployment, and production MD workflows.Beta: Model training in the JAX backend
The JAX backend now supports model training. In the previous versions, it only supported inference. Same as the exportable PyTorch backend, the JAX backend is built on the Array API, making it accessible to almost all models. Try JAX training using
dp --jax train input.json.Agent Skills
Official Agent Skills for DeePMD-kit are now available in the skills directory, introduced as part of this work. Installing these skills empowers your agents to seamlessly interact with DeePMD-kit, enabling them to train Deep Potential models and execute molecular dynamics simulations.
What's Changed
Breaking Changes
New Features
Enhancement
Documentation
Build and release
Bug fixings
Other Changes
Full Changelog: v3.1.3...v3.2.0b0
This discussion was created from the release v3.2.0b0.
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