用于晶格热力学的自回归模型规模化研究 / Scaling Autoregressive Models for Lattice Thermodynamics
1️⃣ 一句话总结
本研究提出了一种结合灵活顺序自回归模型与边缘化近似模型的新框架,能够以更低计算成本高效学习并预测晶体材料的原子构型分布,准确捕捉相变等关键热力学行为,从而克服了传统模拟方法在速度和规模上的限制。
Predicting how materials behave under realistic conditions requires understanding the statistical distribution of atomic configurations on crystal lattices, a problem central to alloy design, catalysis, and the study of phase transitions. Traditional Markov-chain Monte Carlo sampling suffers from slow convergence and critical slowing down near phase transitions, motivating the use of generative models that directly learn the thermodynamic distribution. Existing autoregressive models (ARMs), however, generate configurations in a fixed sequential order and incur high memory and training costs, limiting their applicability to realistic systems. Here, we develop a framework combining any-order ARMs, which generate configurations flexibly by conditioning on any known subset of lattice sites, with marginalization models (MAMs), which approximate the probability of any partial configuration in a single forward pass and substantially reduce memory requirements. This combination enables models trained on smaller lattices to be reused for sampling larger systems, while supporting expressive Transformer architectures with lattice-aware positional encodings at manageable computational cost. We demonstrate that Transformer-based any-order MAMs achieve more accurate free energies than multilayer perceptron-based ARMs on both the two-dimensional Ising model and CuAu alloys, faithfully capturing phase transitions and critical behavior. Overall, our framework scales from $10 \times 10$ to $20 \times 20$ Ising systems and from $2 \times 2 \times 4$ to $4 \times 4 \times 8$ CuAu supercells at reduced computational cost compared to conventional sampling methods.
用于晶格热力学的自回归模型规模化研究 / Scaling Autoregressive Models for Lattice Thermodynamics
本研究提出了一种结合灵活顺序自回归模型与边缘化近似模型的新框架,能够以更低计算成本高效学习并预测晶体材料的原子构型分布,准确捕捉相变等关键热力学行为,从而克服了传统模拟方法在速度和规模上的限制。
源自 arXiv: 2603.14695