Zatom-1统一建模3D分子与材料,兼顾生成与预测能力。
Zatom-1: Towards a Multimodal Foundation Model for 3D Molecules and Materials
- 基于多模态流匹配的简化Transformer架构,联合建模原子类型与三维结构。
- 在分子与材料上均超越或媲美专用模型,生成速度提升超10倍。
- 跨域预训练提升预测性能,适合需通用化学建模的研究者。
化学中的通用3D建模涵盖分子与材料,需兼具生成与预测能力。但现有AI方法多针对单一领域(分子或材料)和单一任务(生成或预测),限制了表征共享与迁移。我们提出Zatom-1,一种跨领域、通用的模型架构,统一3D分子与材料的生成与预测学习。Zatom-1是一个经过刻意简化的Transformer,采用多模态流匹配目标,联合建模离散原子类型与连续3D几何结构。该方法支持可扩展的预训练,模型容量增加时性能可预测提升,同时实现快速稳定的采样。我们使用跨域生成预训练作为下游多任务预测(性质、能量、力)的通用初始化。实验表明,Zatom-1在数据控制条件下,在多任务生成与预测基准上均优于或媲美专用基线,生成推理速度提升超过一个数量级。实验还证明,生成预训练中加入材料数据能正向提升分子性质预测精度。开源代码与模型权重已公开于https://github.com/Zatom-AI/zatom。
原文摘要 · Abstract (English)
General-purpose 3D modeling in chemistry encompasses molecules and materials, requiring both generative and predictive capabilities. However, most existing AI approaches are optimized for a single domain (molecules or materials) and a single task (generation or prediction), which limits representation sharing and transfer. We introduce Zatom-1, a cross-domain, general-purpose model architecture that unifies generative and predictive learning of 3D molecules and materials. Zatom-1 is a deliberately simplified Transformer trained with a multimodal flow matching objective that jointly models discrete atom types and continuous 3D geometries. This approach supports scalable pretraining with predictable gains as model capacity increases, while enabling fast and stable sampling. We use cross-domain generative pretraining as a universal initialization for downstream multi-task prediction of properties, energies, and forces. Empirically, Zatom-1 outperforms or competes with specialized baselines on both multi-task generative and predictive benchmarks in data-controlled settings, while improving generative inference speed by more than an order of magnitude. Our experiments demonstrate positive predictive transfer between data domains from joint generative pretraining: modeling materials during generative pretraining improves molecular property prediction accuracy. Open-source code and model weights are freely available at https://github.com/Zatom-AI/zatom.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。