ARIES predicts enzyme-conditioned reaction sites on substrate atoms using exact GROVER atom and directed-bond representations, ESM-C 6B residue representations, and a reaction-template representation. Source code, installation instructions, and the aries-inference command are available in the ARIES GitHub repository. Example data and precomputed embeddings are distributed separately in Every directory contains modelinfo.json, seed42.pt, seed43.pt, and seed44.pt. Keep the directory names unchanged: ARIES uses the metadata to validate architecture, ensemble seeds, and LoRA/base compatibility. The five specialist-hub adapters are the canonical random-split models. They use rank 16 and alpha 32…
Publisher
Xuan Liu
xuan-liu
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