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Add changelogs in docs for uma (#1866)
* Add a changelog summary for the UMA releases * Update task lists in the documentation
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‎docs/core/common_tasks/fine_tuning.md‎

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```
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:::{warning}
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**Task Selection:** The `uma-task` can be one of: `omol`, `odac`, `oc20`, `omat`, `omc`. While UMA was trained in a multi-task fashion, we ONLY support fine-tuning on a single UMA task at a time. Multi-task training can become very complicated! Feel free to contact us on GitHub if you have a special use-case for multi-task fine-tuning, or refer to the training configs in `/training_release` to mimic the original UMA training configs.
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**Task Selection:** The `uma-task` can be one of: `omol`, `odac`, `oc20`, `oc22`, `oc25`, `omat`, `omc`. While UMA was trained in a multi-task fashion, we ONLY support fine-tuning on a single UMA task at a time. Multi-task training can become very complicated! Feel free to contact us on GitHub if you have a special use-case for multi-task fine-tuning, or refer to the training configs in `/training_release` to mimic the original UMA training configs.
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:::
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:::{admonition} Regression Task Options

‎docs/core/quickstart.md‎

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[Learn more →](../catalysts/datasets/summary.md)
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::::
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::::{card} oc22
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:link: ../catalysts/datasets/oc22.md
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```{image} ../assets/icons/catalysis.svg
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:alt: Oxide Catalysts
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:width: 60px
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:align: center
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```
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Oxide Catalysts
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+++
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[Learn more →](../catalysts/datasets/oc22.md)
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::::
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::::{card} oc25
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:link: ../catalysts/datasets/oc25.md
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```{image} ../assets/icons/catalysis.svg
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:alt: Electrocatalysis
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:width: 60px
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:align: center
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```
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Electrolyte Interfaces
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+++
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[Learn more →](../catalysts/datasets/oc25.md)
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::::
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::::{card} omat
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:link: ../inorganic_materials/datasets/summary.md
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‎docs/core/uma_changelog.md‎

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---
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jupytext:
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text_representation:
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extension: .md
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format_name: myst
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format_version: 0.13
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jupytext_version: 1.16.1
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kernelspec:
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display_name: Python 3 (ipykernel)
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language: python
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name: python3
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---
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# UMA Release Changelog
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This page documents the release history of UMA models, including new features, improvements, and bug fixes.
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---
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## UMA 1.2
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:::{admonition} Latest Release
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:class: tip
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**~50% faster, ~40% more accurate on Open Molecules test set, and expanded data coverage!**
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:::
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### Model Highlights
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::::{grid} 2
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:gutter: 3
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:::{grid-item-card} 🔋 Better Charge Handling
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Leading to improvements across molecular systems:
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- **~50%** relative improvement on biomolecules vs UMA-S-1.1
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- **~30%** relative improvement on electrolytes vs UMA-S-1.1
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:::
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:::{grid-item-card} 📊 Expanded Data Coverage
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Now **~520M total DFT calculations** including:
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- OC22 (oxide catalysts)
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- OC25 (electrolyte/inorganic interfaces)
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- Expanded OMol25 data including polymers (OPoly26)
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:::
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:::{grid-item-card} ⚡ Faster Inference
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**~50% speedup** for UMA-S with turbo mode compared to previous releases
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:::
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:::{grid-item-card} 🔧 Bug Fixes & Stability
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- Numerical and stability improvements for Hessians and phonons
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- More accurate diatomics and ionization potentials
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:::
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::::
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### Available Tasks (7 total)
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| Task | Dataset | Domain | Status |
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|------|---------|--------|--------|
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| **oc20** | [OC20](https://arxiv.org/abs/2010.09990) | Heterogeneous Catalysis | No update |
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| **omat** | [OMat24](https://arxiv.org/abs/2410.12771) | Inorganic Materials | 📊 **Updated** — dimer data |
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| **omol** | [OMol-1.0](https://arxiv.org/abs/2505.08762) | Organic Molecules | 📊 **Updated** — polymers (OPoly26), ionization potentials, small molecule clusters, dimers |
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| **odac** | [ODAC23](https://arxiv.org/abs/2311.00341) | MOFs for Direct Air Capture | No update |
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| **omc** | [OMC25](https://arxiv.org/abs/2508.02651) | Molecular Crystals | No update |
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| **oc25** | [OC25](https://arxiv.org/abs/2509.17862) | Electrolyte/Inorganic Interfaces | 🆕 **Added to UMA** |
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| **oc22** | [OC22](https://arxiv.org/abs/2206.08917) | Oxide Catalysts | 🆕 **Added to UMA** |
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### Large-Scale Inference & Molecular Dynamics
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:::{note}
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UMA is built to easily scale up to multi-node, multi-GPU parallel inference with [Ray](https://www.ray.io/) under the hood.
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:::
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::::{grid} 2
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:gutter: 3
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:::{grid-item-card} 🚀 Large-Scale MD Simulations
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Run MD with ASE and LAMMPS on large-scale systems with ns/day speeds:
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- Battle tested up to **hundreds of GPUs**
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- Systems up to **1M atoms**
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- UMA handles all parallelism—no need to manually configure LAMMPS, Kokkos, MPI, CUDA, etc.
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:::
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:::{grid-item-card} 📦 Batched Simulations
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Client–server Ray framework enables batched simulations:
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- Structural relaxations
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- Molecular dynamics
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- **Up to 4x speedup** over serial calculations for batches of small systems on a single H100 GPU
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:::
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::::
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---
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## UMA 1.1
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:::{admonition} Bug Fix Release
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:class: warning
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Fixed bug with size extensivity.
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:::
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### Available Tasks (5 total)
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| Task | Dataset | Domain | Status |
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|------|---------|--------|--------|
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| **oc20** | [OC20](https://arxiv.org/abs/2010.09990) | Heterogeneous Catalysis | No update |
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| **omat** | [OMat24](https://arxiv.org/abs/2410.12771) | Inorganic Materials | No update |
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| **omol** | [OMol25](https://arxiv.org/abs/2505.08762) | Organic Molecules | No update |
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| **odac** | [ODAC23](https://arxiv.org/abs/2311.00341) | MOFs for Direct Air Capture | No update |
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| **omc** | [OMC25](https://arxiv.org/abs/2508.02651) | Molecular Crystals | No update |
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---
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## UMA 1.0
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:::{admonition} Initial Release — May 2025
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:class: note
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The first public release of UMA, introducing a unified model for atoms across multiple domains.
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:::
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### Available Tasks (5 total)
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| Task | Dataset | Domain | Status |
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|------|---------|--------|--------|
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| **oc20** | [OC20](https://arxiv.org/abs/2010.09990) | Heterogeneous Catalysis | 🆕 **New** |
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| **omat** | [OMat24](https://arxiv.org/abs/2410.12771) | Inorganic Materials | 🆕 **New** |
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| **omol** | [OMol25](https://arxiv.org/abs/2505.08762) | Organic Molecules | 🆕 **New** |
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| **odac** | [ODAC23](https://arxiv.org/abs/2311.00341) | MOFs for Direct Air Capture | 🆕 **New** |
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| **omc** | [OMC25](https://arxiv.org/abs/2508.02651) | Molecular Crystals | 🆕 **New** |
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### Key Features
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- **Mixture-of-Linear-Experts (MoLE)** architecture for high parameter count with fast inference
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- **Equivariant GNN** preserving energy conservation
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- **Multi-domain training** on 500M+ DFT calculations
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- **ASE Calculator integration** for seamless workflow adoption

‎docs/core/uma_faq.md‎

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- **omol**: For molecules, biology, organic chemistry, pharmaceuticals
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- **omat**: For inorganic materials, solar cells, alloys, superconductors
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- **oc20**: For heterogeneous catalysis, fuel cells, energy conversion
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- **oc20**: For heterogeneous catalysis, fuel cells, energy conversion (no oxides)
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- **oc22**: For oxide catalysts (added in UMA 1.2)
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- **oc25**: For electrolyte/inorganic interfaces with explicit solvents (added in UMA 1.2)
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- **odac**: For MOFs and direct air capture applications
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- **omc**: For molecular crystals, organic electronics
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atoms.info.update({"spin": 1, "charge": 0})
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```
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Other tasks (`omat`, `oc20`, `odac`, `omc`) expect `charge=0` and `spin=0`.
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Other tasks (`omat`, `oc20`, `oc22`, `oc25`, `odac`, `omc`) expect `charge=0` and `spin=0`.
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‎docs/myst.yml‎

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- title: AI/ML Models & Usage
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children:
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- file: core/uma.md
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- file: core/uma_changelog.md
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- file: core/intro.md
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- file: core/common_tasks/summary.md
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children:

‎docs/uma_tutorials/uma_tutorial.md‎

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:::{note} Learning Objectives
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By the end of this tutorial, you will be able to:
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- Set up and configure UMA models with HuggingFace authentication
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- Use the FAIRChemCalculator with different task names (omol, oc20, omat)
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- Use the FAIRChemCalculator with different task names (omol, oc20, oc22, oc25, omat, odac, omc)
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- Perform molecular energy calculations including spin states
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- Run adsorbate relaxations on catalyst surfaces
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- Execute bulk relaxations with cell optimization
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:::{tip} Critical Points
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When using UMA, remember these key steps:
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1. Create a calculator using `pretrained_mlip.get_predict_unit()`
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2. Specify the appropriate **task_name** for your system (omol, oc20, omat, odac, omc)
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2. Specify the appropriate **task_name** for your system (omol, oc20, oc22, oc25, omat, odac, omc)
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3. Use the calculator like any other ASE calculator
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:::
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