约束程序生成用于0.8B模型的3D反应动画
Constrained Program Generation for 3D Reaction Animation with a 0.8B Model
- University of Technology Sydney（悉尼科技大学）
机构由 AI 辅助整理，请以论文原文为准。
中文总结 AI 辅助
提出ChemXRG框架，用领域特定语言将化学反应动画表示为可执行程序，结合0.8B生成器ChemQwen，通过约束和验证提升动画生成的一致性与可靠性。
中文摘要 AI 辅助
可视化化学反应需要使分子变化可见，同时保持动画与所述化学事实一致。方程式、结构图和分子查看器提供了互补的描述，但组装一个交互式的三维解释仍然需要指定变化并检查其一致性。我们提出了ChemXRG，一种领域特定语言（DSL）框架，通过将反应动画表示为可执行程序来解决这一差距。持久的原子标识符和显式的键、电荷和分组操作将符号反应与显示的变换连接起来。这种共享表示使生成、验证和渲染能够在同一变化描述上操作。给定已知的、原子映射的反应物和产物结构，反应约束固定了输入决定的事实并限制了动作选择；执行检查在构建几何和帧之前验证生成的变换。我们通过反应程序语料库和ChemQwen（一个训练好的0.8B DSL生成器）实现了这一范式。配对和组件评估显示，在输入条件约束下，编译器接受率和归一化完整程序一致性有所提高，同时识别出需要执行检查的剩余失败。一个公开的浏览器应用程序展示了从符号反应描述到可检查程序和交互式3D动画的连接。
英文摘要
Visualizing a chemical reaction requires making its molecular changes visible while keeping the animation faithful to the stated chemistry. Equations, structural diagrams and molecular viewers provide complementary descriptions, but assembling an interactive three-dimensional explanation still requires specifying the changes and checking their consistency. We present ChemXRG, a domain-specific language (DSL) framework that addresses this gap by representing a reaction animation as an executable program. Persistent atom identifiers and explicit bond, charge and grouping operations connect the symbolic reaction to the displayed transformation. This shared representation lets generation, verification and rendering operate on the same account of what changes. Given known, atom-mapped reactant and product structures, reaction-grounded constraints fix input-determined facts and restrict action choices; execution checks validate the resulting transformation before geometry and frames are constructed. We implement this paradigm with a reaction-program corpus and ChemQwen, a trained 0.8B DSL generator. Paired and component evaluations show improved compiler acceptance and normalized full-program agreement under input-conditioned constraints, while identifying remaining failures that require execution checks. A public browser application demonstrates the connection from symbolic reaction descriptions to inspectable programs and interactive 3D animations.
