End-to-End Hybrid Refractive-Diffractive Lens Design with Differentiable Ray-Wave Model

Hybrid refractive-diffractive lenses combine the light efficiency of refractive lenses with the information encoding power of diffractive optical elements (DOE), showing great potential as the next generation of imaging systems. However, accurately simulating such hybrid designs is generally difficult, and in particular, there are no existing differentiable image formation models for hybrid lenses with sufficient accuracy. In this work, we propose a new hybrid ray-tracing and wave-propagation (ray-wave) model for accurate simulation of both optical aberrations and diffractive phase modulation, where the DOE is placed between the last refractive surface and the image sensor, i.e. away from the Fourier plane that is often used as a DOE position. The proposed ray-wave model is fully differentiable, enabling gradient back-propagation for end-to-end co-design of refractive-diffractive lens optimization and the image reconstruction network. We validate the accuracy of the proposed model by comparing the simulated point spread functions (PSFs) with theoretical results, as well as simulation experiments that show our model to be more accurate than solutions implemented in commercial software packages like Zemax. We demonstrate the effectiveness of the proposed model through real-world experiments and show significant improvements in both aberration correction and extended depth-of-field (EDoF) imaging. We believe the proposed model will motivate further investigation into a wide range of applications in computational imaging, computational photography, and advanced optical design. Code will be released upon publication.

Towards an Automatic AI Agent for Reaction Condition Recommendation in Chemical Synthesis

Artificial intelligence (AI) for reaction condition optimization has become an important topic in the pharmaceutical industry, given that a data-driven AI model can assist drug discovery and accelerate reaction design. However, existing AI models lack the chemical insights and real-time knowledge acquisition abilities of experienced human chemists. This paper proposes a Large Language Model (LLM) empowered AI agent to bridge this gap. We put forth a novel three-phase paradigm and applied advanced intelligence-enhancement methods like in-context learning and multi-LLM debate so that the AI agent can borrow human insight and update its knowledge by searching the latest chemical literature. Additionally, we introduce a novel Coarse-label Contrastive Learning (CCL) based chemical fingerprint that greatly enhances the agent's performance in optimizing the reaction condition. With the above efforts, the proposed AI agent can autonomously generate the optimal reaction condition recommendation without any human interaction. Further, the agent is highly professional in terms of chemical reactions. It demonstrates close-to-human performance and strong generalization capability in both dry-lab and wet-lab experiments. As the first attempt in the chemical AI agent, this work goes a step further in the field of "AI for chemistry" and opens up new possibilities for computer-aided synthesis planning.