David S. Kammer

Zhichao Han, Olga Fink, David S. Kammer

Interacting systems are ubiquitous in nature and engineering, ranging from particle dynamics in physics to functionally connected brain regions. These interacting systems can be modeled by graphs where edges correspond to the interactions between interactive entities. Revealing interaction laws is of fundamental importance but also particularly challenging due to underlying configurational complexities. The associated challenges become exacerbated for heterogeneous systems that are prevalent in reality, where multiple interaction types coexist simultaneously and relational inference is required. Here, we propose a novel probabilistic method for relational inference, which possesses two distinctive characteristics compared to existing methods. First, it infers the interaction types of different edges collectively by explicitly encoding the correlation among incoming interactions with a joint distribution, and second, it allows handling systems with variable topological structure over time. We evaluate the proposed methodology across several benchmark datasets and demonstrate that it outperforms existing methods in accurately inferring interaction types. We further show that when combined with known constraints, it allows us, for example, to discover physics-consistent interaction laws of particle systems. Overall the proposed model is data-efficient and generalizable to large systems when trained on smaller ones. The developed methodology constitutes a key element for understanding interacting systems and may find application in graph structure learning.

Yuan Tian, Wenqi Zhou, Michele Viscione et al.

Symbolic Regression (SR) holds great potential for uncovering underlying mathematical and physical relationships from observed data. However, the vast combinatorial space of possible expressions poses significant challenges for both online search methods and pre-trained transformer models. Additionally, current state-of-the-art approaches typically do not consider the integration of domain experts' prior knowledge and do not support iterative interactions with the model during the equation discovery process. To address these challenges, we propose the Symbolic Q-network (Sym-Q), an advanced interactive framework for large-scale symbolic regression. Unlike previous large-scale transformer-based SR approaches, Sym-Q leverages reinforcement learning without relying on a transformer-based decoder. This formulation allows the agent to learn through offline reinforcement learning using any type of tree encoder, enabling more efficient training and inference. Furthermore, we propose a co-design mechanism, where the reinforcement learning-based Sym-Q facilitates effective interaction with domain experts at any stage of the equation discovery process. Users can dynamically modify generated nodes of the expression, collaborating with the agent to tailor the mathematical expression to best fit the problem and align with the assumed physical laws, particularly when there is prior partial knowledge of the expected behavior. Our experiments demonstrate that the pre-trained Sym-Q surpasses existing SR algorithms on the challenging SSDNC benchmark. Moreover, we experimentally show on real-world cases that its performance can be further enhanced by the interactive co-design mechanism, with Sym-Q achieving greater performance gains than other state-of-the-art models. Our reproducible code is available at https://github.com/EPFL-IMOS/Sym-Q.

Yuan Tian, Wenqi Zhou, Michele Viscione et al.

Symbolic Regression (SR) holds great potential for uncovering underlying mathematical and physical relationships from observed data. However, the vast combinatorial space of possible expressions poses significant challenges for both online search methods and pre-trained transformer models. Additionally, current state-of-the-art approaches typically do not consider the integration of domain experts' prior knowledge and do not support iterative interactions with the model during the equation discovery process. To address these challenges, we propose the Symbolic Q-network (Sym-Q), an advanced interactive framework for large-scale symbolic regression. Unlike previous large-scale transformer-based SR approaches, Sym-Q leverages reinforcement learning without relying on a transformer-based decoder. This formulation allows the agent to learn through offline reinforcement learning using any type of tree encoder, enabling more efficient training and inference. Furthermore, we propose a co-design mechanism, where the reinforcement learning-based Sym-Q facilitates effective interaction with domain experts at any stage of the equation discovery process. Users can dynamically modify generated nodes of the expression, collaborating with the agent to tailor the mathematical expression to best fit the problem and align with the assumed physical laws, particularly when there is prior partial knowledge of the expected behavior. Our experiments demonstrate that the pre-trained Sym-Q surpasses existing SR algorithms on the challenging SSDNC benchmark. Moreover, we experimentally show on real-world cases that its performance can be further enhanced by the interactive co-design mechanism, with Sym-Q achieving greater performance gains than other state-of-the-art models. Our reproducible code is available at https://github.com/EPFL-IMOS/Sym-Q.

Zhichao Han, David S. Kammer, Olga Fink

Interacting particle systems play a key role in science and engineering. Access to the governing particle interaction law is fundamental for a complete understanding of such systems. However, the inherent system complexity keeps the particle interaction hidden in many cases. Machine learning methods have the potential to learn the behavior of interacting particle systems by combining experiments with data analysis methods. However, most existing algorithms focus on learning the kinetics at the particle level. Learning pairwise interaction, e.g., pairwise force or pairwise potential energy, remains an open challenge. Here, we propose an algorithm that adapts the Graph Networks framework, which contains an edge part to learn the pairwise interaction and a node part to model the dynamics at particle level. Different from existing approaches that use neural networks in both parts, we design a deterministic operator in the node part that allows to precisely infer the pairwise interactions that are consistent with underlying physical laws by only being trained to predict the particle acceleration. We test the proposed methodology on multiple datasets and demonstrate that it achieves superior performance in inferring correctly the pairwise interactions while also being consistent with the underlying physics on all the datasets. The proposed framework is scalable to larger systems and transferable to any type of particle interactions, contrary to the previously proposed purely data-driven solutions. The developed methodology can support a better understanding and discovery of the underlying particle interaction laws, and hence guide the design of materials with targeted properties.