Resonance-27B-S2

S2: rejection-sampling SFT from S1. Part of Resonance, from the preprint Distillation, Self-Training, and the Fragility of Learned Chemical Reasoning (Aneesh, Ibarraran, Hu, Liu, Rotskoff, 2026).

Given the SMILES of a starting material and reagents, the model reasons in a <think> block and returns the predicted major product as SMILES between <answer> and </answer>.

Prompt

The evaluation prompt used in the paper (the long system prompt; every 27B evaluation used it):

SYSTEM: You are an expert organic chemist ... (the long system prompt, with four reactivity principles)

USER: Here are the SMILES of the starting material and reagent(s).
Starting material: <SMILES>
Reagents: <SMILES, comma-separated, or "No reagents">

Predict the single most likely primary product of the chemical reaction in SMILES format. ...
Return the answer between <answer> and </answer> tags.

The full user template is ForwardRxnPrompt in the code repository (src/resonance/data/prompts/benchmark/forward_rxn.py) and, for 27B, src/resonance/configs/paper/qwen3_8_27b/prompts.json. Decoding: thinking enabled, temperature 0.6, top-p 0.95, top-k 20, up to 16,384 new tokens. The prediction is the last <answer> block, compared to the recorded product after RDKit canonicalisation.

from vllm import LLM, SamplingParams
llm = LLM("anaghaa/Resonance-27B-S2", tensor_parallel_size=2, limit_mm_per_prompt={"image": 0, "video": 0})
params = SamplingParams(temperature=0.6, top_p=0.95, top_k=20, max_tokens=16384)
out = llm.chat([[{"role": "system", "content": SYSTEM}, {"role": "user", "content": USER}]], params)

Citation

@misc{aneesh2026resonance,
  title  = {Distillation, Self-Training, and the Fragility of Learned Chemical Reasoning},
  author = {Aneesh, Anagha and Ibarraran, Sebastian and Hu, Frank and Liu, Jason and Rotskoff, Grant},
  year   = {2026},
  note   = {Preprint}
}
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