Resonance-8B-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 short system prompt; every 8B student evaluation used it):

SYSTEM: You are an expert organic chemist specializing in the forward prediction of organic reactions. Your task is to predict the major product(s) of organic reactions given starting materials and reagents.

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). 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-8B-S2")
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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