2026-10-14T06:30:24Z https://api.figshare.com/v2/oai

oai:figshare.com:article/30963368 2026-09-24T07:01:38Z category_137 portal_81 item_type_3 month_year_09_2026

SynCraft dataset for few-shot reasoning and unsolved molecules Junren Li (12417520) Luhua Lai (6724849) Cheminformatics AIDD synthesizability predictions syncraft_data_release_v1.tar.gz - `cliff_pair_corpus/cliff_pairs.json` — (source, edits, reasoning) tuples used as the in-context exemplar pool for RAG inference. - `test_sets/` — three unsynthesizable molecule pools - `multi_llm_inference/` — eight JSONL files of raw inference outputs from four LLM backends (Gemini-2.5-Pro, GPT-5.2, DeepSeek-V4-Pro, DeepSeek-V4-Flash) on both source pools (~30,000 inference records). - `plip_retention/` — per-target binding-mode retention tables: 191 RIPK1 (PDB 7YDX) pose pairs and 189 Mpro (PDB 7L12) pose pairs, plus per-source Vina records. - `mpro_skill_demo/` — end-to-end agent-skill rescue workflow trace on 47 TargetDiff-generated SARS-CoV-2 Mpro candidates: per-mode edit outputs, retro-validated analogs, and paired source/edit Vina records. 2026-09-24T07:01:38Z Dataset Dataset 10.6084/m9.figshare.30963368.v1 https://figshare.com/articles/dataset/SynCraft_dataset_for_few-shot_reasoning_and_unsolved_molecules/30963368 MIT