{"slug": "spectralora-gnn-raman", "title": "SpectraLoRA: GNN -> Raman", "summary": "Arcadia Science released SpectraLoRA, a method that post-trains the 22.5-million-parameter DetaNet equivariant graph neural network using SO(3)-equivariant LoRA to predict Hessians, vibrational frequencies, and full Raman spectra from 3D atomic coordinates. Trained on approximately 2 million molecules, the model achieves 60% fingerprint coverage at DFT-level accuracy zero-shot on out-of-distribution drug-like compounds, and a two-stage alignment trick using a 1D U-Net and Natural Evolution Strategies improved experimental fingerprint F1@15 from 0.426 to 0.532 on the RamanBiolib dataset. The open-source code and Colab demo aim to make machine learning surrogates practical for real wet-lab workflows in natural products and pharmaceutical Raman analysis.", "body_md": "Arcadia Science just dropped SpectraLoRA: they take the pretrained 22.5M-param DetaNet equivariant GNN and lightly post-train it with SO(3)-equivariant LoRA (AdaLoRA on invariant layers + ELoRA on tensor products) to predict Hessians, vibrational frequencies, and full Raman spectra straight from 3D atomic coords. Trained on ~2M molecules (QM9, SPICE, etc.), it already hits 60% fingerprint coverage at DFT-level accuracy zero-shot on out-of-distribution drug-like stuff. Then they close the sim-to-real gap with a two-stage alignment trick: a 1D U-Net (FiLM-conditioned on Morgan fingerprints) + Natural Evolution Strategies optimizing a non-differentiable F1 score. Jumps experimental fingerprint F1@15 from 0.426 → 0.532 on their RamanBiolib set. Code + Colab demo are open-source: https://github.com/Arcadia-Science/spectralora-molecular-alignment Paper: https://doi.org/10.57844/arcadia-kn60-kxsk This feels like the kind of lightweight adaptation + clever alignment hack that could actually make ML surrogates usable in real wet-lab workflows. Anyone playing with Raman for natural products or pharma?\n\nComments URL: [https://news.ycombinator.com/item?id=48383872](https://news.ycombinator.com/item?id=48383872)\n\nPoints: 1\n\n# Comments: 0", "url": "https://wpnews.pro/news/spectralora-gnn-raman", "canonical_source": "https://news.ycombinator.com/item?id=48383872", "published_at": "2026-06-03 13:36:36+00:00", "updated_at": "2026-06-03 13:49:43.412710+00:00", "lang": "en", "topics": ["machine-learning", "artificial-intelligence", "ai-research", "neural-networks"], "entities": ["Arcadia Science", "SpectraLoRA", "DetaNet", "QM9", "SPICE", "RamanBiolib", "GitHub", "Hacker News"], "alternates": {"html": "https://wpnews.pro/news/spectralora-gnn-raman", "markdown": "https://wpnews.pro/news/spectralora-gnn-raman.md", "text": "https://wpnews.pro/news/spectralora-gnn-raman.txt", "jsonld": "https://wpnews.pro/news/spectralora-gnn-raman.jsonld"}}