arXiv:2608.20869cs.AIcs.LG2026-08

用弯曲路径训练模型预测化学反应过渡态,更贴近真实反应路径。

ReCurveflow: A Flow Matching Framework that Learns Curved Reaction Trajectories to Predict Transition State Geometries

论文配图:ReCurveflow: A Flow Matching Framework that Learns Curved Reaction Trajectories to Predict Transition State Geometries
图 1 · 摘自论文原文
  • 基于弯曲参考路径的流匹配框架,学习真实反应轨迹。
  • 在三个数据集上六项指标中多数优于七种基线方法。
  • 能纠正推理时偏离路径的状态,提升准确性和鲁棒性。

预测化学反应中的过渡态(TS)至关重要,有助于理解反应机理。现有方法多基于直线路径的流匹配,与实际反应轨迹不符。本文提出新型流匹配框架ReCurveflow,利用从完整NEB生成的分子构型带插值得到的连续弯曲参考路径进行监督训练。引入离路径修正机制,在推理过程中当状态偏离路径时可生成修正速度场,增强对暴露偏差的抵抗能力并提升过渡态预测精度。在三个数据划分和六项评估指标下,ReCurveflow在多数组合上优于七种基线模型。定性分析显示,ReCurveflow生成的能量曲线紧密跟随参考NEB路径,提供的初始构型缓解了NEB优化瓶颈,并展现出预期的修正行为。代码已公开于https://github.com/dmis-lab/ReCurveflow。

原文摘要 · Abstract (English)

Predicting transition states (TS) in chemical reactions is crucial, as they provide insights into reaction mechanisms. Recent work on TS prediction have focused on flow matching supervised on straight linear paths that do not align with actual reaction trajectories. We propose a novel flow matching-based framework ReCurveflow that learns to predict TS geometries supervised on continuously curved reference paths interpolated from a full NEB-derived band of molecular geometries. We also introduce off-path correction, which grants ReCurveflow with the ability to produce corrective velocity fields when engaged off-path geometry states during inference rollout, leading to better resistance against exposure bias and accuracy in TS prediction. Across three data splits and six evaluation metrics, ReCurveflow achieves the best result on the majority of split-metric combinations against seven baselines. Qualitative analyses further show that ReCurveflow generates reaction trajectories with energy profiles that closely track the reference NEB path, provides initializations that ease the NEB optimization bottleneck, and exhibits the intended corrective behavior in its learned velocity fields. The ReCurveflow codebase is publicly available at https://github.com/dmis-lab/ReCurveflow.

过渡态预测流匹配化学反应NEB

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