arXiv:2606.21395cs.LGcond-mat.mtrl-sci2026-06

用语言模型直接理解与生成材料结构,打通自然语言与原子构型的桥梁。

Atomistic Language Models Understand and Generate Materials

论文配图:Atomistic Language Models Understand and Generate Materials
图 1 · 摘自论文原文
  • 统一语言模型、原子编码器与扩散模型,通过连续投影实现跨模态融合。
  • 在晶体结构预测与从头生成任务上达到当前最优性能。
  • 适合材料设计、智能化学与多模态生成方向的研究者使用。

原子结构与自然语言长期被分别建模,语言模型要么作为工具调用原子模型,要么在丢失原子信息的文本编码上微调。我们提出原子语言模型(ALMs),以原生多模态为目标,使单一语言主干能够理解原子结构、根据自然语言生成材料,并按文本指令优化晶格结构。通过纯连续投影器与分阶段训练,将预训练原子编码器、大语言模型和去噪扩散模型统一起来,ALMs在晶体结构预测与从头生成任务上取得当前最优结果。其核心是语言模型嵌入直接映射到原子扩散的控制空间的连续桥梁,并由基于粒子的采样器Text-to-Crystal Feynman-Kac(T2C-FK)辅助,在推理时通过评分部分去噪轨迹来强制满足化学计量目标。为评估ALMs在自然语言提示与3D原子坐标输入下的材料优化与生成能力,我们引入了首个文本条件晶体生成与优化基准——ALM Bench。代码、训练数据与模型权重即将发布。

原文摘要 · Abstract (English)

Atomistic structure and natural language have long been modeled separately, with language models either calling atomistic models as tools or being fine-tuned on lossy textual encodings that discard atomistic information. We introduce Atomistic Language Models (ALMs) to pursue native multimodality, in which a single language backbone understands atomistic structures, generates materials from natural language, and optimizes crystal structures as instructed by text. By unifying a pretrained atomistic encoder, large language model, and denoising diffusion model through purely continuous projectors and staged training, ALMs achieve state-of-the-art results on crystal structure prediction and de novo generation. ALMs are enabled by a continuous bridge that maps language model embeddings directly into the steering space of atomistic diffusion, and are assisted by Text-to-Crystal Feynman-Kac (T2C-FK), a particle-based sampler that scores partial denoising trajectories to enforce stoichiometric targets at inference time. To evaluate the ability of ALMs to optimize and generate materials from natural-language prompts and 3D atom-coordinate inputs, we introduce ALM Bench, the first benchmark for text-conditioned crystal generation and optimization. Code, training data, and model weights will be released soon.

材料生成多模态扩散模型语言模型

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。