Inferring the Langevin Equation with Uncertainty via Bayesian Neural Networks

Pervasive across diverse domains, stochastic systems exhibit fluctuations in processes ranging from molecular dynamics to climate phenomena. The Langevin equation has served as a common mathematical model for studying such systems, enabling predictions of their temporal evolution and analyses of thermodynamic quantities, including absorbed heat, work done on the system, and entropy production. However, inferring the Langevin equation from observed trajectories remains challenging, particularly for nonlinear and high-dimensional systems. In this study, we present a comprehensive framework that employs Bayesian neural networks for inferring Langevin equations in both overdamped and underdamped regimes. Our framework first provides the drift force and diffusion matrix separately and then combines them to construct the Langevin equation. By providing a distribution of predictions instead of a single value, our approach allows us to assess prediction uncertainties, which can prevent potential misunderstandings and erroneous decisions about the system. We demonstrate the effectiveness of our framework in inferring Langevin equations for various scenarios including a neuron model and microscopic engine, highlighting its versatility and potential impact.

Identifying Hamiltonian manifold in neural networks

Recent studies to learn physical laws via deep learning attempt to find the shared representation of the given system by introducing physics priors or inductive biases to the neural network. However, most of these approaches tackle the problem in a system-specific manner, in which one neural network trained to one particular physical system cannot be easily adapted to another system governed by a different physical law. In this work, we use a meta-learning algorithm to identify the general manifold in neural networks that represents Hamilton's equation. We meta-trained the model with the dataset composed of five dynamical systems each governed by different physical laws. We show that with only a few gradient steps, the meta-trained model adapts well to the physical system which was unseen during the meta-training phase. Our results suggest that the meta-trained model can craft the representation of Hamilton's equation in neural networks which is shared across various dynamical systems with each governed by different physical laws.

Learning Heterogeneous Interaction Strengths by Trajectory Prediction with Graph Neural Network

Dynamical systems with interacting agents are universal in nature, commonly modeled by a graph of relationships between their constituents. Recently, various works have been presented to tackle the problem of inferring those relationships from the system trajectories via deep neural networks, but most of the studies assume binary or discrete types of interactions for simplicity. In the real world, the interaction kernels often involve continuous interaction strengths, which cannot be accurately approximated by discrete relations. In this work, we propose the relational attentive inference network (RAIN) to infer continuously weighted interaction graphs without any ground-truth interaction strengths. Our model employs a novel pairwise attention (PA) mechanism to refine the trajectory representations and a graph transformer to extract heterogeneous interaction weights for each pair of agents. We show that our RAIN model with the PA mechanism accurately infers continuous interaction strengths for simulated physical systems in an unsupervised manner. Further, RAIN with PA successfully predicts trajectories from motion capture data with an interpretable interaction graph, demonstrating the virtue of modeling unknown dynamics with continuous weights.

Social learning spontaneously emerges by searching optimal heuristics with deep reinforcement learning

How have individuals of social animals in nature evolved to learn from each other, and what would be the optimal strategy for such learning in a specific environment? Here, we address both problems by employing a deep reinforcement learning model to optimize the social learning strategies (SLSs) of agents in a cooperative game in a multi-dimensional landscape. Throughout the training for maximizing the overall payoff, we find that the agent spontaneously learns various concepts of social learning, such as copying, focusing on frequent and well-performing neighbors, self-comparison, and the importance of balancing between individual and social learning, without any explicit guidance or prior knowledge about the system. The SLS from a fully trained agent outperforms all of the traditional, baseline SLSs in terms of mean payoff. We demonstrate the superior performance of the reinforcement learning agent in various environments, including temporally changing environments and real social networks, which also verifies the adaptability of our framework to different social settings.

Attaining entropy production and dissipation maps from Brownian movies via neural networks

Quantifying entropy production (EP) is essential to understand stochastic systems at mesoscopic scales, such as living organisms or biological assemblies. However, without tracking the relevant variables, it is challenging to figure out where and to what extent EP occurs from recorded time-series image data from experiments. Here, applying a convolutional neural network (CNN), a powerful tool for image processing, we develop an estimation method for EP through an unsupervised learning algorithm that calculates only from movies. Together with an attention map of the CNN's last layer, our method can not only quantify stochastic EP but also produce the spatiotemporal pattern of the EP (dissipation map). We show that our method accurately measures the EP and creates a dissipation map in two nonequilibrium systems, the bead-spring model and a network of elastic filaments. We further confirm high performance even with noisy, low spatial resolution data, and partially observed situations. Our method will provide a practical way to obtain dissipation maps and ultimately contribute to uncovering the nonequilibrium nature of complex systems.

Discovering conservation laws from trajectories via machine learning

Invariants and conservation laws convey critical information about the underlying dynamics of a system, yet it is generally infeasible to find them without any prior knowledge. We propose ConservNet to achieve this goal, a neural network that extracts a conserved quantity from grouped data where the members of each group share invariants. As a neural network trained with a novel and intuitive loss function called noise-variance loss, ConservNet learns the hidden invariants in each group of multi-dimensional observables in a data-driven, end-to-end manner. We demonstrate the capability of our model with simulated systems having invariants as well as a real-world double pendulum trajectory. ConservNet successfully discovers underlying invariants from the systems from a small number of data points, namely less than several thousand. Since the model is robust to noise and data conditions compared to baseline, our approach is directly applicable to experimental data for discovering hidden conservation laws and relationships between variables.

Deep Reinforcement Learning for Feedback Control in a Collective Flashing Ratchet

A collective flashing ratchet transports Brownian particles using a spatially periodic, asymmetric, and time-dependent on-off switchable potential. The net current of the particles in this system can be substantially increased by feedback control based on the particle positions. Several feedback policies for maximizing the current have been proposed, but optimal policies have not been found for a moderate number of particles. Here, we use deep reinforcement learning (RL) to find optimal policies, with results showing that policies built with a suitable neural network architecture outperform the previous policies. Moreover, even in a time-delayed feedback situation where the on-off switching of the potential is delayed, we demonstrate that the policies provided by deep RL provide higher currents than the previous strategies.

Learning entropy production via neural networks

This Letter presents a neural estimator for entropy production, or NEEP, that estimates entropy production (EP) from trajectories without any prior knowledge of the system. For steady state, we rigorously prove that the estimator, which can be built up from different choices of deep neural networks, provides stochastic EP by optimizing the objective function proposed here. We verify the NEEP with the stochastic processes of the bead-spring and discrete flashing ratchet models, and also demonstrate that our method is applicable to high-dimensional data and non-Markovian systems.