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English(EN) TorchSpin: Differentiable Electron Paramagnetic Resonance Simulation in PyTorch

TorchSpin 框架将 EPR 模拟集成到 PyTorch 机器学习工作流中

研究人员开发了 TorchSpin,一个开源的 PyTorch 框架,旨在将电子顺磁共振 (EPR) 谱模拟集成到机器学习工作流中。该新框架紧密复制了 EasySpin 等成熟软件的功能,在某些计算任务上提供可比或更快的性能。TorchSpin 的关键创新在于其利用 PyTorch 的自动微分能力,能够对用于光谱分析和精炼的卷积神经网络 (CNN) 进行无参数标签的训练。 AI

影响 使机器学习模型能够直接处理和精炼复杂的科学光谱数据,有可能加速化学和物理等领域的研究。

排序理由 该条目描述了一个新的开源科学模拟软件框架,发布在 arXiv 上。[lever_c_demoted from research: ic=1 ai=0.7]

在 arXiv cs.LG 阅读 →

AI 生成摘要 · Google Gemini · 来自 1 个来源。 我们如何撰写摘要 →

TorchSpin 框架将 EPR 模拟集成到 PyTorch 机器学习工作流中

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该条目描述了一个新的开源科学模拟软件框架,发布在 arXiv 上。[lever_c_demoted from research: ic=1 ai=0.7]
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报道来源 [1]

  1. arXiv cs.LG TIER_1 English(EN) · Alec H. Follmer ·

    TorchSpin: PyTorch 中可微分的电子顺磁共振模拟

    arXiv:2610.18924v1 Announce Type: cross Abstract: Interpreting electron paramagnetic resonance (EPR) spectra commonly requires repeated forward simulation and optimization of spin Hamiltonian parameters. Established software provides mature simulation and fitting methods, but the…