arXiv:2412.12347cs.LGcond-mat.mtrl-sci2024-12中稿 · AAAI被引 8

AutoSciLab自动发现科学规律,能从复杂实验中提炼可解释的物理方程。

AutoSciLab: A Self-Driving Laboratory For Interpretable Scientific Discovery

  • 用变分自编码器生成高维实验,主动学习筛选最优方案
  • 通过方向性自编码器提取低维隐变量,发现关键物理特征
  • 可解释方程自动推导,适合材料、物理等领域的自主探索

机器人控制与传感技术的进步推动了自动化科学实验室的发展,但其在高维空间中的实验设计与解读仍受限于人类直觉。本文提出AutoSciLab,一种基于机器学习的自主实验框架,模拟科学研究四步法:(i) 使用变分自编码器生成高维实验(x ∈ R^D);(ii) 通过主动学习形成假设并选择最优实验;(iii) 利用‘方向性自编码器’将实验结果归纳为低维隐变量(z ∈ R^d,d << D);(iv) 用神经网络方程学习器构建隐变量与目标量(y = f(z))之间的可解释方程。我们在多个任务上验证其通用性:成功复现抛体运动原理,并揭示伊辛模型自旋态相变(NP难问题)。应用于开放式的纳米光子学挑战,AutoSciLab发现一种全新方法,可高效调控非相干光发射,性能超越现有最优方案(Iyer et al. 2023b, 2020)。

原文摘要 · Abstract (English)

Advances in robotic control and sensing have propelled the rise of automated scientific laboratories capable of high-throughput experiments. However, automated scientific laboratories are currently limited by human intuition in their ability to efficiently design and interpret experiments in high-dimensional spaces, throttling scientific discovery. We present AutoSciLab, a machine learning framework for driving autonomous scientific experiments, forming a surrogate researcher purposed for scientific discovery in high-dimensional spaces. AutoSciLab autonomously follows the scientific method in four steps: (i) generating high-dimensional experiments (x \in R^D) using a variational autoencoder (ii) selecting optimal experiments by forming hypotheses using active learning (iii) distilling the experimental results to discover relevant low-dimensional latent variables (z \in R^d, with d << D) with a 'directional autoencoder' and (iv) learning a human interpretable equation connecting the discovered latent variables with a quantity of interest (y = f(z)), using a neural network equation learner. We validate the generalizability of AutoSciLab by rediscovering a) the principles of projectile motion and b) the phase transitions within the spin-states of the Ising model (NP-hard problem). Applying our framework to an open-ended nanophotonics challenge, AutoSciLab uncovers a fundamentally novel method for directing incoherent light emission that surpasses the current state-of-the-art (Iyer et al. 2023b, 2020).

自主实验可解释性科学发现纳米光子学

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