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Change mdformat version
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jarridrb committed Jan 24, 2025
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2 changes: 1 addition & 1 deletion .pre-commit-config.yaml
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# md formatting
- repo: https://github.com/executablebooks/mdformat
rev: 0.7.16
rev: 0.7.21
hooks:
- id: mdformat
args: ["--number"]
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4 changes: 4 additions & 0 deletions README.md
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Expand Up @@ -60,11 +60,13 @@ which we only include a config for iDEM as pDEM had convergence issues on this d
The current repository contains code for experiments for iDEM and pDEM as specified in our paper.

## Update January 2025

In this update we provide code and more detailed instructions on how to run the CFM models including log Z and ESS computation.
In doing this, we also found a few bugs in the public code implementation for LJ55 (note that this codebase is an adaptation of
a large number of notebooks used for the paper) which we have fixed in a set of code updates just merged to the repository.

### CFM for Computing NLL Pipeline

We will use the example of LJ55 in detailing the pipeline. First, run the training script as normal as follows

```bash
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order to get the best combination of eval metrics.

### ESS Computation Considerations

In preparing this update we noticed our original evaluation of ESS was evaluated on a batch size of 16 on all tasks. We recommend users of our
repository instead evaluate ESS on a larger batch size, (default to 1000) in the updated code. To reproduce the results in the paper you can
either set this to 16 or look at the wandb during validation when training the CFM model which evaluates on batch size 16.

### LJ55 negative time

In our original manuscript for LJ55 we used 10 steps of "negative time" (described in Section 4 of our manuscript)
during inference where we continued SDE inference for 10 extra steps using the true score at time 0. The repository
code had the flag to do this turned on in the configs but the code ignored this flag. This has been corrected in the update.
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