论文标题
使用变压器模型和强化学习预测实时科学实验
Predicting Real-time Scientific Experiments Using Transformer models and Reinforcement Learning
论文作者
论文摘要
生活和身体科学一直很快就可以采用机器学习的最新进展来加速科学发现。其中的例子是细胞分割或癌症检测。然而,这些非凡的结果基于以前创建的数据集以发现模式或趋势。 AI的最新进展已在自动驾驶汽车或玩视频游戏等实时场景中得到了证明。但是,这些新技术尚未在生活或物理科学中广泛采用,因为实验可能很慢。为了应对这一限制,这项工作旨在调整生成学习算法来对科学实验进行建模并使用硅内模拟加速其发现。我们特别关注实时实验,旨在建模它们如何对用户输入的反应。为了实现这一目标,我们在这里提出了一个基于变压器模型的编码器架构,以模拟实时科学实验,预测其未来行为并逐步进行操作。作为概念证明,该体系结构经过训练,可以将一组机械输入映射到化学反应产生的振荡。该模型与增强学习控制器配对,以显示如何实时针对用户定义的行为来实时操纵模拟化学。我们的结果表明,生成学习如何对实时科学实验进行建模,以跟踪其在用户操纵它时的时间变化,以及如何将受过训练的模型与优化算法配对,以发现超出实验室实验物理限制的新现象。这项工作铺平了构建替代系统的方式,在该系统中,物理实验逐步与机器学习相互作用。
Life and physical sciences have always been quick to adopt the latest advances in machine learning to accelerate scientific discovery. Examples of this are cell segmentation or cancer detection. Nevertheless, these exceptional results are based on mining previously created datasets to discover patterns or trends. Recent advances in AI have been demonstrated in real-time scenarios like self-driving cars or playing video games. However, these new techniques have not seen widespread adoption in life or physical sciences because experimentation can be slow. To tackle this limitation, this work aims to adapt generative learning algorithms to model scientific experiments and accelerate their discovery using in-silico simulations. We particularly focused on real-time experiments, aiming to model how they react to user inputs. To achieve this, here we present an encoder-decoder architecture based on the Transformer model to simulate real-time scientific experimentation, predict its future behaviour and manipulate it on a step-by-step basis. As a proof of concept, this architecture was trained to map a set of mechanical inputs to the oscillations generated by a chemical reaction. The model was paired with a Reinforcement Learning controller to show how the simulated chemistry can be manipulated in real-time towards user-defined behaviours. Our results demonstrate how generative learning can model real-time scientific experimentation to track how it changes through time as the user manipulates it, and how the trained models can be paired with optimisation algorithms to discover new phenomena beyond the physical limitations of lab experimentation. This work paves the way towards building surrogate systems where physical experimentation interacts with machine learning on a step-by-step basis.