Xu-AI4Science/occupancyflow-affinity-esmc-300m

AI model by Xu-AI4Science

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Fine-tuned ESM C 300M (Synthyra/ESMplusplussmall) for protein–protein binding free energy (ΔG) prediction from sequence alone, used to build the occupancy-weighted human interactome in GainGod-Xu/OccupancyFlow. This is the current, primary checkpoint, selected from a benchmark of 8 fine-tuned encoders (ESM-2 8M/35M/150M/650M, ESM C 300M/600M, Ankh base/large) trained and evaluated identically on the chain-group build of PPB-Affinity (Liu et al., Scientific Data 2024) — one sequence pair per complex on each side, matching how every other published affinity predictor defines the task. It supersedes an earlier ESM-2 650M checkpoint (Xu-AI4Science/occupancyflow-affinity-esm2-650m) selected on a chain-pair build that split multi-chain complexes (e.g. antibody heavy+light chains) into one-to-one chain pairs — mis-scoring 51% of the S79 benchmark's multi-chain complexes against a whole-complex label. See affinityprediction/dataset/CHAINGROUPS.md for the full comparison. Best of 8 encoders on combined S90+S79 MAE (1.534, vs. ESM-2 650M's 1.589 under the same chain-group evaluation). Full 8-encoder table: benchmarkallencoders.csv in this repo, or…

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  1. OccupancyFlow — affinity predictor (ESM C 300M)
  2. Benchmark (chain-group build, one prediction per complex)
  3. Architecture
  4. Files
  5. Usage
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Xu-AI4Science/occupancyflow-affinity-esmc-300m is a task-unspecified model repository published by Xu-AI4Science on Hugging Face. A library was not reported.

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Created
2026-09-21T06:35:21.000Z
Last modified
2026-09-21T06:35:54.000Z

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