Chem-R-Faithful

Chem-R-8B continued with GRPO under a verification-grounded process reward: the accuracy term is paid only when the reasoning trace is clean, i.e. when every functional-group claim it makes is supported by the input, the predicted molecule, or the reference.

The point is not accuracy. An answer-level reward cannot distinguish a correct answer reached through a faithful trace from the same answer reached through a fabricating one, because the reward does not depend on the trace at all. Gating it on a structural check of the trace makes those two cases score differently.

What it changes

Measured over twelve generative task variants (ChEBI-20 caption↔molecule, USPTO-50k retrosynthesis, nine S²-Bench subtasks), against the Chem-R checkpoint it was trained from. All four rows are the R1_stage_ladder sheet of the code repository's Source Data, so they can be checked against one shipped row:

Chem-R Chem-R-Faithful
per-claim fabrication rate 22.56% 4.35%
mean ER (fabrication score, 0–100) 10.60 1.73
clean-trace rate (ER = 0) 40.63% 88.05%
task performance 50.09 51.45

Fabrication drops roughly five-fold and the clean-trace rate doubles, with task performance slightly up rather than traded away.

Usage

from transformers import AutoModelForCausalLM, AutoTokenizer
m = AutoModelForCausalLM.from_pretrained("phenixace/Chem-R-Faithful", torch_dtype="bfloat16")
t = AutoTokenizer.from_pretrained("phenixace/Chem-R-Faithful")

It answers in <think>…</think><answer>…</answer> form. The answer span is what should be parsed; the trace span is what the detector audits.

Training

GRPO, 936 steps on 4×H200 (~26.6 h). Reward 0.1·format + 0.4·accuracy + 0.4·(1 − hallucination) + 0.2·grounded, with the accuracy term gated on ER = 0. Config, launcher, the exact training parquets, and the EasyR1/verl patch the per-task reward dispatch requires are in the code repository.

Code, data, and the detector

https://github.com/phenixace/MolReHallu — the structural claim detector, the evaluation pipeline, the released model responses and per-claim diagnosis records, and the training recipe. The detector and the reward gate can both be exercised on a CPU in under a minute.

Limitations

The verifier decides functional groups, ring systems and molecular classes from the molecular graph. It does not certify a complete chemical argument, and ER is a fabrication rate over the explicit, structurally decidable claims it recovers rather than a recall-complete audit of the reasoning. Fabrication is reduced, not eliminated.

License

CC BY 4.0. Derived from weidawang/Chem-R-8B, which remains subject to its own license.

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