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@@ -8,5 +8,28 @@
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当然还有其他的预测软件，比如SPARTA+https://spin.niddk.nih.gov/bax/software/SPARTA+/， SHIFTX2， PROSHIFT，CamShift。
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当然还有其他的预测软件，比如SPARTA+https://spin.niddk.nih.gov/bax/software/SPARTA+/， SHIFTX2， PROSHIFT，CamShift。
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+# 小分子化学位移计算
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+### 构象搜索
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+SDEGen: Learning to Evolve Molecular Conformations from Thermodynamic Noise for Conformation Generation https://pubs.rsc.org/en/content/articlelanding/2023/sc/d2sc04429c 采用随机微分方程模拟分子构象，联合概率深度学习的DDIM模型，提高效率和精度。可以用该模型和科音的molclus模型，还有XTB模型对比。我这边主要是要用来计算核磁化学位移的。https://github.com/HaotianZhangAI4Science/SDEGen 该文章提供源代码，可以后面试着用用。
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+- XTBDFT: Automated workflow for conformer searching of minima and transition states powered by extended tight binding and density functional theory https://github.com/sibo/xtbdft
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+- CREST https://github.com/grimme-lab/crest
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+- molclus http://www.keinsci.com/research/molclus.html
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+### 自动化计算核磁共振化学位移
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+- An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions 小分子的化学位移预测
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+- Elucidating Structures of Complex Organic Compounds Using a Machine Learning Model Based on the 13C NMR Chemical Shifts 这一篇也不错，https://github.com/fenglb/SVM-M
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+### 量化自动化计算核磁共振全谱
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+https://github.com/grimme-lab/enso Fully Automated Quantum-Chemistry-Based Computation of Spin–Spin-Coupled Nuclear Magnetic Resonance Spectra
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-An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions 小分子的化学位移预测
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