diff --git a/docs/src/software/metatensor.sec b/docs/src/software/metatensor.sec index 77afc0cd..b6a6e4e0 100644 --- a/docs/src/software/metatensor.sec +++ b/docs/src/software/metatensor.sec @@ -14,6 +14,7 @@ training and evaluating ML models. - examples/learn-tensors-with-mcov/learn-tensors-with-mcov - examples/pet-mad/pet-mad - examples/pet-mad-nc/pet-mad-nc +- examples/pet-finetuning/pet-ft - examples/flashmd/flashmd-demo - examples/shiftml/shiftml-example - examples/hamiltonian-qm7/hamiltonian-qm7 diff --git a/docs/src/topics/ml-models.sec b/docs/src/topics/ml-models.sec index 023f8a65..b2d7002e 100644 --- a/docs/src/topics/ml-models.sec +++ b/docs/src/topics/ml-models.sec @@ -13,6 +13,7 @@ data. - examples/learn-tensors-with-mcov/learn-tensors-with-mcov - examples/pet-mad/pet-mad - examples/pet-mad-nc/pet-mad-nc +- examples/pet-finetuning/pet-ft - examples/flashmd/flashmd-demo - examples/shiftml/shiftml-example - examples/hamiltonian-qm7/hamiltonian-qm7 diff --git a/examples/pet-finetuning/.gitignore b/examples/pet-finetuning/.gitignore new file mode 100644 index 00000000..05adb189 --- /dev/null +++ b/examples/pet-finetuning/.gitignore @@ -0,0 +1,14 @@ +*.data +*.pt +*.ckpt +log.lammps +trajectory.xyz +tmp* + +extensions/* + +outputs/ +data/ethanol_train.xyz +data/ethanol_val.xyz +data/ethanol_test.xyz +output.xyz diff --git a/examples/pet-finetuning/README.rst b/examples/pet-finetuning/README.rst new file mode 100644 index 00000000..304a8186 --- /dev/null +++ b/examples/pet-finetuning/README.rst @@ -0,0 +1,4 @@ +PET-MAD finetuning tutorial +=========================== + +An example of finetuning the PET-MAD universal machine-learning potential. diff --git a/examples/pet-finetuning/basic_ft_options.yaml b/examples/pet-finetuning/basic_ft_options.yaml new file mode 100644 index 00000000..d9b65517 --- /dev/null +++ b/examples/pet-finetuning/basic_ft_options.yaml @@ -0,0 +1,38 @@ +seed: 42 + +architecture: + name: "pet" + training: + num_epochs: 10 # very short period for demostration + num_epochs_warmup: 1 + learning_rate: 1e-5 # small learning rate to stabilize training + finetune: + method: "full" # use fine-tuning strategy + read_from: pet-mad-latest.ckpt # path to the pretrained checkpoint to start from + +training_set: + systems: + read_from: "data/ethanol_train.xyz" # path to the finetuning dataset + length_unit: angstrom + targets: + energy: + key: "energy-corrected" # name of the target value + unit: "eV" + +validation_set: + systems: + read_from: "data/ethanol_val.xyz" + length_unit: angstrom + targets: + energy: + key: "energy-corrected" + unit: "eV" + +test_set: + systems: + read_from: "data/ethanol_test.xyz" + length_unit: angstrom + targets: + energy: + key: "energy-corrected" + unit: "eV" diff --git a/examples/pet-finetuning/c_ft_options.yaml b/examples/pet-finetuning/c_ft_options.yaml new file mode 100644 index 00000000..2b76e71f --- /dev/null +++ b/examples/pet-finetuning/c_ft_options.yaml @@ -0,0 +1,57 @@ +seed: 42 + +architecture: + name: pet + training: + batch_size: 16 + num_epochs: 5 + num_epochs_warmup: 1 + learning_rate: 1e-5 + +training_set: + systems: + read_from: data/ethanol_train.xyz + length_unit: angstrom + targets: + energy: + key: energy + unit: eV + forces: on + non_conservative_forces: + key: forces + type: + cartesian: + rank: 1 + per_atom: true + +validation_set: + systems: + read_from: data/ethanol_val.xyz + length_unit: angstrom + targets: + energy: + key: energy + unit: eV + forces: on + non_conservative_forces: + key: forces + type: + cartesian: + rank: 1 + per_atom: true + +test_set: + systems: + read_from: data/ethanol_test.xyz + length_unit: angstrom + targets: + energy: + key: energy + unit: eV + forces: on + non_conservative_forces: + key: forces + type: + cartesian: + rank: 1 + per_atom: true diff --git a/examples/pet-finetuning/c_ft_res.png b/examples/pet-finetuning/c_ft_res.png new file mode 100644 index 00000000..3638d70e Binary files /dev/null and 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b/examples/pet-finetuning/environment.yml new file mode 100644 index 00000000..24ea189a --- /dev/null +++ b/examples/pet-finetuning/environment.yml @@ -0,0 +1,11 @@ +channels: + - metatensor + - conda-forge +dependencies: + - python=3.12 + - pip + - pip: + - ase>=3.23 + - metatrain[pet]>=2025.8,<2026 + - matplotlib + - scikit-learn diff --git a/examples/pet-finetuning/eval_ex1.yaml b/examples/pet-finetuning/eval_ex1.yaml new file mode 100644 index 00000000..0136c3b4 --- /dev/null +++ b/examples/pet-finetuning/eval_ex1.yaml @@ -0,0 +1,6 @@ +systems: + read_from: data/ethanol_test.xyz +targets: + energy: + key: energy-corrected + unit: eV diff --git a/examples/pet-finetuning/eval_ex2.yaml b/examples/pet-finetuning/eval_ex2.yaml new file mode 100644 index 00000000..f9f098d3 --- /dev/null +++ b/examples/pet-finetuning/eval_ex2.yaml @@ -0,0 +1,12 @@ +systems: + read_from: data/ethanol_test.xyz +targets: + energy: + key: energy-corrected + unit: eV + non_conservative_forces: + key: forces + type: + cartesian: + rank: 1 + per_atom: true diff --git a/examples/pet-finetuning/ex1_losses_comparison.png b/examples/pet-finetuning/ex1_losses_comparison.png new file mode 100644 index 00000000..6e5c7c4f Binary files /dev/null and b/examples/pet-finetuning/ex1_losses_comparison.png differ diff --git a/examples/pet-finetuning/full_finetune_example.chemiscope.json b/examples/pet-finetuning/full_finetune_example.chemiscope.json new file mode 100644 index 00000000..271595a4 --- /dev/null +++ b/examples/pet-finetuning/full_finetune_example.chemiscope.json @@ -0,0 +1 @@ +{"meta": {"name": " "}, "settings": {"target": "structure", "map": {"x": {"max": -5.323230075879494, "min": -5.4565431454420015, "property": "Reference energy", "scale": "linear"}, "y": {"max": -5.321700576400018, "min": -5.457927753406839, "property": "Predicted energy", "scale": "linear"}, "z": {"max": null, "min": null, "property": "", "scale": "linear"}, "symbol": "", "palette": "inferno", "color": {"mode": "linear", 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forces + type: + cartesian: + rank: 1 + per_atom: true + +validation_set: + systems: + read_from: data/ethanol_val.xyz + length_unit: angstrom + targets: + energy: + key: energy + unit: eV + forces: off + non_conservative_forces: + key: forces + type: + cartesian: + rank: 1 + per_atom: true + +test_set: + systems: + read_from: data/ethanol_test.xyz + length_unit: angstrom + targets: + energy: + key: energy + unit: eV + forces: off + non_conservative_forces: + key: forces + type: + cartesian: + rank: 1 + per_atom: true diff --git a/examples/pet-finetuning/pet-ft.py b/examples/pet-finetuning/pet-ft.py new file mode 100644 index 00000000..330a2532 --- /dev/null +++ b/examples/pet-finetuning/pet-ft.py @@ -0,0 +1,371 @@ +""" +Fine-tuning the PET-MAD universal potential +=========================================== + +:Authors: Davide Tisi `@DavideTisi `_, + Zhiyi Wang `@0WellyWang0 `_, + Cesare Malosso `@cesaremalosso `_, + Sofiia Chorna `@sofiia-chorna `_ + +This example demonstrates fine-tuning the PET-MAD model with `metatrain +`_ and two-stage training strategy from +scratch. + +We cover two examples: 1) simple fine-tuning the pretrained PET-MAD model to adapt it to +specialized task by retraining it on a domain-specific dataset, and 2) two-stage +training strategy, first on non-conservative forces for efficiency, followed by +fine-tuning on conservative forces to ensure physical consistency. + +`PET-MAD `_ is a universal machine-learning forcefield +trained on `the MAD dataset `_ that aims to +incorporate a very high degree of structural diversity. The model itself is `the +Point-Edge Transformer (PET) +`_, +an unconstrained architecture that achieves symmetry compliance through data +augmentation during training. + +The goal of this recipe is to demonstrate the process, not to reach high accuracy. +Adjust the dataset size and hyperparameters accordingly if adapting this for a real +case. +""" + +# %% + +import subprocess +from collections import Counter +from glob import glob +from urllib.request import urlretrieve + +import ase.io +import matplotlib.pyplot as plt +import numpy as np +import torch +from metatrain.pet import PET +from sklearn.linear_model import LinearRegression + + +if hasattr(__import__("builtins"), "get_ipython"): + get_ipython().run_line_magic("matplotlib", "inline") # noqa: F821 + + +# %% +# Fine-tuning of pretrained PET-MAD +# --------------------------------- +# While PET-MAD is trained as a universal model capable of handling a broad range of +# atomic environments, fine-tuning it allows to adapt this general-purpose model to a +# more specialized task. First, we need to get a checkpoint of the pre-trained PET-MAD +# model to start training from it. The checkpoint is stored in `Hugging Face repository +# `_ and can be fetched using wget or curl: +# +# .. code-block:: bash +# +# wget https://huggingface.co/lab-cosmo/pet-mad/resolve/main/models/pet-mad-latest.ckpt # noqa: E501 +# +# We'll download it directly: + +url = "https://huggingface.co/lab-cosmo/pet-mad/resolve/main/models/pet-mad-latest.ckpt" +checkpoint_path = "pet-mad-latest.ckpt" + +urlretrieve(url, checkpoint_path) + +# %% +# Prepare the fine-tuning dataset +# ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +# +# DFT-calculated energies often contain systematic shifts due to the choice of +# functional, basis set, or pseudopotentials. If left uncorrected, such shifts can +# mislead the fine-tuning process. +# +# On this example we use the sampled subset of ethanol structures from `rMD17 dataset +# `_ with PBE/def2-SVP level of theory which +# is different from the MAD where PBEsol is used. We apply a linear correction based on +# atomic compositions to align our fine-tuning dataset with PET-MAD energy reference. +# First, we define a helper function to load reference energies from PET-MAD. + + +def load_reference_energies(checkpoint_path): + """ + Extract atomic reference energies from the PET-MAD checkpoint. + + It returns a mapping of elements to their reference energies (eV), e.g.: {'1': + -1.23, '2': -5.67, ...} + """ + checkpoint = torch.load(checkpoint_path, weights_only=False) + pet_model = PET.load_checkpoint(checkpoint, "finetune") + + energy_values = pet_model.additive_models[0].weights["energy"].block().values + atomic_numbers = checkpoint["model_data"]["dataset_info"].atomic_types + + return dict(zip(atomic_numbers, energy_values)) + + +# %% +# +# For demonstration, the dataset is composed only of 100 structures of ethanol. We fit a +# linear model based on atomic compositions to apply energy correction. + +dataset = ase.io.read("data/ethanol.xyz", index=":", format="extxyz") + +# Extract DFT energies and compositions +dft_energies = [atoms.get_potential_energy() for atoms in dataset] +compositions = [Counter(atoms.get_atomic_numbers()) for atoms in dataset] +elements = sorted({element for composition in compositions for element in composition}) + +X = np.array([[comp.get(elem, 0) for elem in elements] for comp in compositions]) +y = np.array(dft_energies) + +# Fit linear model to estimate DFT per-element energy +correction_model = LinearRegression() +correction_model.fit(X, y) + +coeffs = dict(zip(elements, correction_model.coef_)) + +# %% +# +# Apply correction to each structure + + +def get_compositional_energy(atoms, energy_per_atom): + """Calculates total energy from atomic composition and per-atom energies""" + counts = Counter(atoms.get_atomic_numbers()) + return sum(energy_per_atom[Z] * count for Z, count in counts.items()) + + +# Get reference energies from PET-MAD +ref_energies = load_reference_energies(checkpoint_path) + +# Apply correction +for atoms, E_dft in zip(dataset, dft_energies): + E_comp_dft = get_compositional_energy(atoms, coeffs) + E_comp_ref = get_compositional_energy(atoms, ref_energies) + + corrected_energy = E_dft - E_comp_dft + E_comp_ref - correction_model.intercept_ + + atoms.info["energy-corrected"] = corrected_energy.item() + + +# Split corrected dataset and save it +np.random.seed(42) +indices = np.random.permutation(len(dataset)) +n = len(dataset) +n_val = n_test = int(0.1 * n) +n_train = n - n_val - n_test + +train = [dataset[i] for i in indices[:n_train]] +val = [dataset[i] for i in indices[n_train : n_train + n_val]] +test = [dataset[i] for i in indices[n_train + n_val :]] + +ase.io.write("data/ethanol_train.xyz", train, format="extxyz") +ase.io.write("data/ethanol_val.xyz", val, format="extxyz") +ase.io.write("data/ethanol_test.xyz", test, format="extxyz") + + +# %% +# Simple model fine-tuning +# ^^^^^^^^^^^^^^^^^^^^^^^^ +# +# As the fine-tuning dataset is prepared, we will proceed with the training. We use the +# ``metatrain`` package to finetune the model. There are multiple strategies to apply +# fine-tuning, each described in `metatrain documentation +# `_. +# In this example we demostrate a basic full fine-tuning strategy, which adapts all +# model weights to the new dataset starting from the pre-trained PET-MAD checkpoint. The +# process is configured by ``options.yaml``. +# +# .. literalinclude:: basic_ft_options.yaml +# :language: yaml +# +# To launch training, run: +# +# .. code-block:: bash +# +# mtt train options.yaml +# +# Or from Python: + +subprocess.run(["mtt", "train", "basic_ft_options.yaml"], check=True) + +# %% +# +# After the training, ``mtt train`` outputs the ``model.ckpt`` (fine-tuned checkpoint) +# and ``model.pt`` (exported fine-tuned model) files in both the current directory and +# ``output/YYYY-MM-DD/HH-MM-SS/``. +# +# We evaluate the model on the test set using the ``metatrain`` command-line interface: +# +# .. code-block:: bash +# +# mtt eval eval_ex1.yaml +# +# The evaluation YAML file contains lists the structures and corresponding reference +# quantities for the evaluation: +# +# .. literalinclude:: eval_ex1.yaml +# :language: yaml +# +# We run it from Python: + +subprocess.run(["mtt", "eval", "model.pt", "eval_ex1.yaml"], check=True) + +# %% +# +# We visualize learning curves over epoch. The training log is stored in CSV format in +# the outputs directory. + + +def display_loss(csv_file): + with open(csv_file, encoding="utf-8") as f: + headers = f.readline().strip().split(",") + + cleaned_names = [h.strip().replace(" ", "_") for h in headers] + + train_log = np.genfromtxt( + csv_file, + delimiter=",", + skip_header=2, + names=cleaned_names, + ) + + plt.figure(figsize=(6, 4)) + plt.loglog(train_log["Epoch"], train_log["training_loss"], label="Training") + plt.loglog(train_log["Epoch"], train_log["validation_loss"], label="Validation") + + plt.xlabel("Epoch") + plt.ylabel("Loss") + plt.legend() + plt.tight_layout() + plt.show() + + +csv_file = glob("outputs/*/*/train.csv")[-1] +display_loss(csv_file) + + +# %% +# +# The result of running the fine-tuning for 1000 epoches for 1000 structures in +# visualised with ``chemiscope`` below: +import chemiscope # noqa: E402 + + +chemiscope.show_input("full_finetune_example.chemiscope.json") + +# %% +# +# The figure below shows the training and validation losses over 1000 epochs of +# fine-tuning. For comparison, we also train the model from scratch on the same dataset. +# Expectedly, the pretrained model achieves better accuracy. +# +# .. image:: ex1_losses_comparison.png +# :width: 500 +# :align: center +# +# +# Two stage training strategy +# --------------------------- +# +# As discussed in `_, while conservative +# MLIPs are generally better suited for physically accurate simulations, hybrid models +# that support direct non-conservative force predictions can accelerate both training +# and inference. We demonstrate this practical compromise through a two-stage approach: +# first train a model to predict non-conservative forces directly (which avoids the cost +# of backpropagation) and then fine-tuning its energy head to produce conservative +# forces. Although non-conservative forces can lead to unphysical behavior, this +# two-step strategy balances efficiency and physical reliability. +# +# Non-conservative force training +# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +# +# Configure ``options.yaml`` to include non-conservative forces as a per-atom vector +# target: +# +# .. literalinclude:: nc_train_options.yaml +# :language: yaml +# +# We run training from Python: + +subprocess.run(["mtt", "train", "nc_train_options.yaml"], check=True) + +# %% +# +# Let's evaluate the model: +# +# .. code-block:: bash +# +# mtt eval model.pt eval_ex2.yaml +# +# Or from Python: + +subprocess.run(["mtt", "eval", "model.pt", "eval_ex2.yaml"], check=True) + + +# %% +# +# The result of running non-conservative force learning for 1000 structures for 100 +# epochs is present on the parity plot below. The left plot shows that the model's force +# predictions deviate due to the non-conservative training. On the right plot with the +# non-conservative forces align closely with targets but lack physical constraints, +# potentially leading to unphysical behavior. +# +# .. image:: nc_learning_res.png +# :align: center +# :width: 700px +# +# Finetuning on conservative forces +# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +# +# The next step is to fine-tune the non-conservative checkpoint to conservative forces. +# Enable ``forces: on`` to compute them via backward propagation of gradients. +# Expectedly, the training will be slower. +# +# .. code-block:: yaml +# +# training_set: +# systems: +# read_from: data/ethanol_train.xyz +# length_unit: angstrom +# targets: +# energy: +# unit: eV +# forces: on +# non_conservative_forces: +# key: forces +# type: +# cartesian: +# rank: 1 +# per_atom: true +# +# Run training, restarting from the previous checkpoint: +# +# .. code-block:: bash +# +# mtt train c_ft_options.yaml --restart model.ckpt +# +# Or in Python: + +subprocess.run( + ["mtt", "train", "c_ft_options.yaml", "--restart", "model.ckpt"], check=True +) + + +# %% +# +# Let's evaluate the forces again: +# +# .. code-block:: bash +# +# mtt eval model.pt eval_ex2.yaml +# +# Or from Python: + +subprocess.run(["mtt", "eval", "model.pt", "eval_ex2.yaml"], check=True) + +# %% +# +# After fine-tuning for 50 epochs, the updated parity plots show improved force +# predictions (left) with conservative forces. The grayscale points in the background +# correspond to the predicted forces from the previous step. +# +# .. image:: c_ft_res.png +# :align: center +# :width: 700px