新方法采用仅能量方法发现竞争反应路径

作者 PulseAugur 编辑部 · [1 个来源] · 2026-11-05 05:00

研究人员开发了一种名为 tReax_expedition 的新型仅能量方法，用于识别化学过程中的竞争反应路径，特别是在势能梯度不可用时。该方法结合了蒙特卡洛探索、随机淬灭标记和约束延续，以解析候选通道并采样链最大值。对各种势能和气相反应的基准测试表明，该方法能够准确恢复中间态和竞争路线，在大多数情况下，采样链最大值与精炼鞍点能量的差异小于 0.76 kJ/mol。虽然神经网络学习有助于连接路径，但分子射击诊断表明其定界器校准有限。 AI

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arXiv cs.LG TIER_1 English(EN) · Chien-Chai Chang · 2026-11-05 05:00

All Paths All at Once: A Quantum Monte Carlo and Neural Committor Approach to Reaction Pathway Search

arXiv:2611.03699v2 Announce Type: replace-cross Abstract: Locating competing reaction pathways is difficult when potential-energy gradients are unavailable. Here we present tReax_expedition, an energy-only approach combining coupled Monte Carlo exploration, stochastic quench labe…

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All Paths All at Once: A Quantum Monte Carlo and Neural Committor Approach to Reaction Pathway Search

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