TorchSim Technical Roadmap

[orionarcher]

Technical Roadmap

The roadmap outlines the community’s vision for TorchSim and guides long-term priorities, but it is not restrictive—contributions beyond it are always welcome. Roadmap items are split into new features, usability enhancements, and ecosystem integrations. To understand how this roadmap is developed, see GOVERNANCE.MD.

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Features

Constraints in Simulations:
Constraints are widely used across simulation types and are present in most mainstream packages (e.g., ASE). TorchSim needs a unified constraints framework compatible with its various integrators and optimizers.

Support for Electric/Magnetic Properties:
Support for partial spins and partial charges is increasingly common in mainstream MLIPs. This feature has been requested and would expand model compatibility.

Correlated Simulations Framework:
Some methods (e.g., Nudged Elastic Band or Replica Exchange Monte Carlo) require correlated simulation runs. Efficiently executing linked simulations with batching will need careful engineering.
To generalize this, we can introduce a system_set_idx in addition to system_idx, ensuring correlated simulations evolve together without each method re-implementing the logic.

Nudged Elastic Band (NEB):
A common and requested method for finding transition states and reaction pathways.

More Integrators, Thermostats, and Barostats:
TorchSim lacks some simulation types available in other MD tools. Expanding this set has been requested and noted in paper reviews.

Standardized Interface for Multi-GPU Support:
TorchSim’s major advantage is its speed for small systems, but we can extend that to large systems by standardizing multi-GPU interfaces across MLIPs. Different MLIPs implement GPU logic inconsistently—abstracting this within ModelInterface would improve usability and performance.

Replica Exchange Monte Carlo:
Valuable for a range of systems and would tie in with correlated simulation framework.

Usability

Output to Standard File Format:
TorchSim currently uses a custom HDF5-based format. Switching to the H5MD standard would enable interoperability with tools like MDAnalysis and improve ecosystem integration.

Strict Typing:
Completing and enforcing typing (e.g., via ty) will improve reliability and maintainability.

PBC Refactor:
Periodic boundary conditions (PBC) should be standardized as a tensor of three values for clarity and flexibility.

Ecosystem

Atomate2 Interface:
Atomate2 is widely used for computational materials workflows (e.g., VASP). A TorchSim interface would integrate it into established materials pipelines and broaden its adoption.

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Feel free to comment below or raise an issue with features you'd like to see!