# 纳米科技分子优化（NMO）基准测试

- 来源：HuggingFace Daily Papers（社区热门论文）
- 发布时间：2026-06-29 08:00
- AIHOT 分数：53
- AIHOT 链接：https://aihot.virxact.com/items/cmr0ducpf00y0slol9hu1mgs8
- 原文链接：https://arxiv.org/abs/2606.30170

## AI 摘要

生成分子设计受限于药物性质代理基准和制药数据集预训练，难以迁移到结构不同的领域。为此提出纳米科技分子优化（NMO）基准测试，以量子模拟替代代理oracle，引入科学实用性优先的严格协议。NMO任务施加硬结构约束和崎岖适应度景观，先进优化方法反不及简单方法。新基线方法通过新型表示和领域无关预训练消除制药数据偏差，在物理性质上超越现有SOTA，并揭示未知结构基元。

## 正文

Generative molecular design is shaped by simple proxy benchmarks for drug-like properties and models pretrained on large pharmaceutical datasets. This combination yields strong benchmark metrics but limits transferability to domains structurally distinct from drug discovery. To overcome this limitation and drive discovery toward real, scientifically grounded targets, we introduce the Nanotechnology Molecular Optimization (NMO) Benchmark, which bridges machine learning (ML) and quantum materials science. NMO acts simultaneously as a rigorous testbed for the ML community and a discovery engine for nanotechnology research. The suite replaces proxy oracles with quantum simulations and introduces strict protocols that prioritize scientific utility over leaderboard-oriented overfitting. The physics-based NMO tasks impose hard structural constraints and rugged fitness landscapes, posing fundamentally new requirements on generative models. Notably, advanced molecular optimization methods underperform much simpler approaches on the NMO tasks. We develop a new baseline method identifying the critical components to solve the NMO tasks, including a novel representation for modeling structural constraints and a domain-agnostic pretraining strategy to eliminate pharmaceutical dataset bias. Our results surpass state-of-the-art physical properties and reveal previously unknown structural motifs, offering new insights for the nanotechnology community and demonstrating that ML can drive genuine scientific discovery.