InsilicoMMAI Single-Step Retrosynthesis
Insilico Medicine · Operations & Productivity
Certification per Microsoft Marketplace.
Evidence tier Source Confirmed · 8 captures on record
What the publisher says
As described on Microsoft Marketplace.
LFM2-2.6B-InsilicoMMAI-Chem-SSRS is a chemistry-specialized large language model purpose-built for single-step retrosynthesis (SSRS) — predicting plausible reactant sets for a given product molecule expressed as a SMILES string. Unlike general-purpose LLMs that approach retrosynthesis as a translation task biased toward a single literature "ground truth", the model is trained to generate diverse, chemically plausible single-step disconnections.
The model is built on the LFM2-2.6B foundation model. The base vocabulary is extended with SMILES-specific tokens, and during training, molecular strings are augmented with non-canonical random traversals to improve chemical generalization. The model is trained in two stages: (i) Supervised Fine-Tuning on CREED, a 36M-reaction dataset of ChemCensor-verified transformations covering 3.5M unique products; and (ii) Reinforcement Learning Fine-Tuning via GRPO with ChemCensor plausibility scoring.
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For more details on the approach, see our preprint: When Single Answer Is Not Enough: Rethinking Single-Step Retrosynthesis Benchmarks for LLMs (https://doi.org/10.48550/arXiv.2602.03554)
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- FedRAMPConfirmedNot listed90%, registry-checkedNo FedRAMP Marketplace entry matched this vendor's domain, checked 2026-08-27registry recordas observed 2026-08-27
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1 listed- paygo-surcharge-a100-gpu: $0.00 per gpu hour
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