FRIGID: Scaling Diffusion-Based Molecular Generation from Mass Spectra at Training and Inference Time
FRIGID:在训练和推理时通过质谱进行扩散分子生成的扩展
机构 * Massachusetts Institute of Technology, Cambridge, MA, United States ; Texas A\&M University, College Station, TX, United States
AI总结 FRIGID通过中间指纹表示和确定的化学式生成分子结构,利用扩散模型在大规模无标签数据上训练,推理时通过碎片修复提升准确性,达到18%的Top-1准确率。