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Add verified flow/AE pair and pinned public source

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LICENSE ADDED
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+ BSD 3-Clause License
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+
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+ Copyright (c) 2026, Institute for Protein Design, University of Washington
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+
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+ Redistribution and use in source and binary forms, with or without
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+ modification, are permitted provided that the following conditions are met:
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+
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+ * Redistributions of source code must retain the above copyright notice, this
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+ list of conditions and the following disclaimer.
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+
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+ * Redistributions in binary form must reproduce the above copyright notice,
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+ this list of conditions and the following disclaimer in the documentation
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+ and/or other materials provided with the distribution.
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+
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+ * Neither the name of the copyright holder nor the names of its
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+ contributors may be used to endorse or promote products derived from
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+ this software without specific prior written permission.
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+
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+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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+ AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
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+ IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
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+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
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+ FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
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+ DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
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+ SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
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+ CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
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+ OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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+ OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
README.md ADDED
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+ ---
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+ license: bsd-3-clause
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+ tags:
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+ - biology
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+ - protein-design
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+ ---
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+ # RFD4-Proteina
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+
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+ Private mirror of the default released flow and autoencoder checkpoint pair.
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+ The native `flow_checkpoints/` and `ae_checkpoints/` layout matches `DATA_PATH` in RFD4.
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+ Both checkpoints must be used together. The `.sha256` sidecars record verified release checksums.
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+
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+ The `source/` archive is an exact snapshot of RosettaCommons/RFD4-Proteina main at
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+ `66e4394d38a04a0b901a76507cd5528af2d7f845`. It has the same file tree as the private
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+ release branch checked on October 5, 2026. See `provenance.json` for identifiers.
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+
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+ ## Installation status
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+
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+ This source revision still references the removed AtomWorks `release/atomworks-3-0`
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+ branch. AtomWorks 3.0.0 is available on PyPI; public RFD4 PR #5 contains the dependency
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+ update. The source archive is preserved unmodified for provenance and is not claimed
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+ to be a clean-install-ready release. Update the pinned source after release validation.
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+
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+ These files are native RFD4 checkpoints, not Transformers weights or converted
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+ `from_pretrained` bundles. Use the RFD4 CLI and the documented compatible runtime.
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+ Code and third-party components retain their included license notices.
ae_checkpoints/2026_09_04_release_ae_z16_400k-ema.ckpt ADDED
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flow_checkpoints/chk_epoch_00000169_step_000000340000-ema.ckpt.sha256 ADDED
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inference.yaml ADDED
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+ # Default configs for inference through generate.py
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+ # The defaults are geared more towards ease-of-use by designers, so running with
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+ # the existing analysis scripts will necessitate overrides
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+
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+ defaults:
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+ - _self_
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+ - inference_experiment: inference_on_user_inputs # Default for design
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+ - recycle_strategy: thinking_medium
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+
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+ # NOTE: The experiment configs can override values specified in this config
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+
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+ run_name_: inference
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+ verbose: false # Set true for routine warnings and detailed diagnostic output.
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+
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+ out_dir: null # If null, defaults to ./runs/<run_name>. For production, set to an external
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+ # path (e.g. /shared/runs/experiment_name). SLURM scripts set this
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+ # automatically. All outputs (samples, metrics) go under this directory.
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+
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+ # Current SOTA; generation and regression tooling resolve the immutable checkpoint from here.
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+ # Regenerate the inference baselines when advancing it; use CLI overrides for one-off checkpoints.
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+ ckpt_name: chk_epoch_00000169_step_000000340000-ema.ckpt
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+ ckpt_path: ${oc.env:DATA_PATH}/flow_checkpoints
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+
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+ # Only applies when a pre-oracle design filter is active (i.e. its tag gate matched).
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+ # Determines whether to delete structure files for designs that fail this filter
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+ delete_failing_pre_oracle: True
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+
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+ autoencoder_ckpt_path: ${oc.env:DATA_PATH}/ae_checkpoints/2026_09_04_release_ae_z16_400k-ema.ckpt
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+
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+ num_replicates: 1 # Number of times to replicate each example
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+
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+ # Token counts to pad batches to for torch.compile. Multiples of 16; null disables.
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+ compile_lengths: [128, 160, 192, 224, 256, 288, 320, 352, 384, 448, 512, 640, 768, 896, 1024]
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+
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+ precision: bf16-mixed
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+
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+ batch_size: 1
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+ subset_to_examples: null # If specified, only run inference on these example indices
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+ prevalidate_inputs: false # Whether to sanity-check each unique input once prior to generation (fail fast on bad inputs).
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+ seed: null # Will set a random seed if null
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+ torch_deterministic: false # Locks cuDNN/cuBLAS to deterministic algorithms; significantly reduces throughput
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+ skip_existing: true # If true, skip examples whose output structure files already exist in the output directory
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+ save_chain_of_interest: false # If true, write per-design chain-of-interest CIFs (only needed for foldseek clustering).
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+ compress_outputs: false # Compress persistent structure outputs, including refolds and CIF trajectories.
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+ metrics_tags: [] # If specified, determines which metrics are computed during inference
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+
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+ num_workers: 4 # Number of dataloader workers
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+
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+ hardware:
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+ accelerator: gpu
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+ ngpus_per_node_: 1
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+ nnodes_: 1
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+
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+ # Cluster job settings (used by launch_infer_from_local.sh)
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+ ncpus_: 24 # Number of CPUs per task
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+ gen_njobs: 1 # Number of parallel generation jobs per config
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+ eval_njobs: 1 # Number of parallel evaluation jobs per config
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+ job_id: null # Set by launch_generate.sh; used to disambiguate per-job output files
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+
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+ hydra:
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+ run:
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+ dir: ./hydra_outputs
provenance.json ADDED
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+ {
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+ "public_repository": "https://github.com/RosettaCommons/RFD4-Proteina",
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+ "checkpoints": {
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+ }
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+ }
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