dZiner: Rational Inverse Design of Materials with AI Agents
Submission Track: LLMs for Materials Science - Full Paper
Submission Category: AI-Guided Design + Automated Material Characterization
Keywords: AI Agent, Inverse Design, Human-in-the-loop
TL;DR: Our workflow, dZiner, is an agent-based framework for accelerated materials discovery by replicating and integrating the expertise of human domain experts across various inverse design tasks, including surfactants, drug design, and MOFs.
Abstract: Recent breakthroughs in machine learning and artificial intelligence, fueled by scientific data, are revolutionizing the discovery of new materials. Despite the wealth of existing scientific literature, the availability of both structured experimental data and chemical domain knowledge that can be easily integrated into data-driven workflows is limited. The motivation to integrate this information, as well as additional context from first-principle calculations and physics-informed deep learning surrogate models, is to enable efficient exploration of the relevant chemical space and to predict structure-property relationships of new materials a priori. Ultimately, such a framework could replicate the expertise of human subject-matter experts. In this work, we present dZiner, a chemist AI agent, powered by large language
models (LLMs), that discovers new compounds with desired properties via inverse design (property-to-structure). In specific, the agent leverages domain-specific insights from foundational scientific literature to propose new materials with enhanced chemical properties, iteratively evaluating them using relevant surrogate models in a rational design process, while accounting for design constraints. The
model supports both closed-loop and human-in-the-loop feedback cycles enabling human-AI collaboration in molecular design with real-time property inference, and uncertainty and chemical feasibility assessment. We demonstrate the flexibility of this agent by applying it to various materials target properties including surfactants, ligand and drug candidates, and metal-organic frameworks. Our approach holds
promise to both accelerate the discovery of new materials and enable the targeted design of materials with desired functionalities. The methodology is available as an open-source software on https://github.com/mehradans92/dZiner.
AI4Mat Journal Track: Yes
Submission Number: 74
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