LLM and Simulation as Bilevel Optimizers: A New Paradigm to Advance Physical Scientific Discovery (2405.09783v1)

Abstract: LLMs have recently gained significant attention in scientific discovery for their extensive knowledge and advanced reasoning capabilities. However, they encounter challenges in effectively simulating observational feedback and grounding it with language to propel advancements in physical scientific discovery. Conversely, human scientists undertake scientific discovery by formulating hypotheses, conducting experiments, and revising theories through observational analysis. Inspired by this, we propose to enhance the knowledge-driven, abstract reasoning abilities of LLMs with the computational strength of simulations. We introduce Scientific Generative Agent (SGA), a bilevel optimization framework: LLMs act as knowledgeable and versatile thinkers, proposing scientific hypotheses and reason about discrete components, such as physics equations or molecule structures; meanwhile, simulations function as experimental platforms, providing observational feedback and optimizing via differentiability for continuous parts, such as physical parameters. We conduct extensive experiments to demonstrate our framework's efficacy in constitutive law discovery and molecular design, unveiling novel solutions that differ from conventional human expectations yet remain coherent upon analysis.

LLM and Simulation as Bilevel Optimizers: A New Approach to Physical Scientific Discovery

Background and Motivation

Scientific discovery often mimics a human approach: propose hypotheses, conduct experiments, and refine theories based on observations. This paper takes inspiration from this process and attempts to automate it using a combination of LLMs and physical simulations. The aim is to create a unified, universally applicable framework called the Scientific Generative Agent (SGA) that blends the abstract reasoning power of LLMs with the computational robustness of simulations.

What is the Scientific Generative Agent (SGA)?

At its core, SGA is a bilevel optimization framework comprising two layers:

1. Outer-Level Optimization: Here, LLMs act like experienced researchers, generating scientific hypotheses and refining them iteratively.
2. Inner-Level Optimization: Physical simulations serve as the experimental platform, providing observational feedback and optimizing parameters through differentiability.

A practical example highlighted in the paper involves constitutive law discovery—a task where the aim is to find out the mathematical laws governing material behavior based on observed data.

How Does It Work?

Bilevel Optimization Pipeline

• Input: An initial guess of a physical model (e.g., an elasticity model for a material).
• Outer-Level Optimization: LLMs generate new hypotheses based on previously proposed solutions, altering both discrete components (like equations) and continuous ones (like material constants).
• Inner-Level Optimization: These hypotheses are simulated to provide feedback and further optimize the continuous parameters.

The optimization process iterates through these steps, balancing the need for exploitation (refining known good solutions) and exploration (trying out novel ideas).

Experimental Setup

Constitutive Law Discovery

Here, the goal is to identify both the form (discrete) and the characteristics (continuous parameters) of the material model from observational data. The authors used material point methods and differentiable simulations to achieve this.

Molecular Design

In this task, the objective is to discover molecular structures with specific quantum mechanical properties. The framework generates both the molecular structure and the 3D coordinates of the atoms, refining them through iterative optimization.

Results

The empirical studies cover eight tasks, spanning both constitutive law discovery and molecular design. Some key findings are:

• Constitutive Law Search: The proposed method significantly outperforms existing LLM-driven baselines in discovering accurate constitutive laws for materials.
• Molecular Design: The SGA framework also excels in designing molecules with targeted quantum mechanical properties, often producing solutions that defy conventional expectations but hold up under expert scrutiny.

Strong Numerical Results: The paper provides detailed benchmark results. For example, in constitutive law discovery, the best solution achieved losses of $5.2e-5$ versus baseline losses reaching $298.5$ in some tasks.

Implications and Future Directions

Theoretical Implications

The approach highlights the utility of combining LLMs, which excel in abstract reasoning, with simulations that provide quantitative feedback. This could pave the way for more generalized AI frameworks capable of conducting complex scientific inquiries across various fields.

Practical Implications

For scientific and engineering domains, this means potentially faster discovery and refinement of new materials, medicines, and more. The integration of LLMs and simulations can democratize access to advanced research capabilities, leveling the playing field for smaller research institutions.

Future Work

Future research could focus on improving the interpretability and safety of LLM-generated solutions. The cost and efficiency of LLM inference at scale also present challenges that need addressing. Moreover, incorporating human feedback into the optimization process could further refine results and expand the scope of applicability.

Conclusion

The Scientific Generative Agent introduces a novel way to harness the strengths of LLMs and simulations for scientific discovery. By emulating the meticulous and iterative approach of human researchers, this bilevel optimization framework shows significant promise in discovering new scientific knowledge, outperforming traditional and LLM-based baselines in various challenging tasks. As the field progresses, integrating more domain-specific knowledge and addressing practical constraints will be crucial steps toward making this approach a standard tool in scientific research.