NanoChef: AI Framework for Simultaneous Optimization of Synthesis Sequences and Reaction Conditions at Autonomous Laboratories
1.NanoChef is a deep learning-based framework that simultaneously optimizes synthesis sequences and reaction conditions for nanoparticle (NP) synthesis in autonomous laboratories. It redefines synthesis order as a design variable, uncovering more effective synthetic routes.
2.Unlike traditional approaches that fix reagent order and only tune continuous parameters, NanoChef encodes reagent sequences using Transformer-style positional encoding and MatBERT embeddings. This allows joint modeling of categorical and continuous variables.
3.In real-world experiments targeting Ag NP synthesis with a λmax of 513 nm, NanoChef discovered that the reductant‒last method outperforms conventional strategies, reducing FWHM by 32% and achieving optimal recipes within 100 experiments.
4.When scaled to a three-reagent system (AgNO3, NaBH4, H2O2), NanoChef autonomously identified an oxidant‒last strategy that had never been considered in prior work and yielded the most uniform NPs with lowest FWHM and standard deviation.
5.A lightweight neural network (3,151 parameters) serves as the surrogate model, predicting loss and uncertainty using a Gamma distribution. This efficient architecture enables high performance even in data-scarce and high-dimensional synthesis landscapes.
6.NanoChef’s closed-loop design integrates prediction, uncertainty modeling, and robotic execution. It consistently converged to global optima in fewer than 40 cycles in virtual experiments, validated across varying levels of synthesis-order sensitivity.
7.Compared to standard Gaussian process or decision tree-based models, NanoChef’s unified representation of categorical and continuous variables allows more expressive modeling, improving the discovery of synthesis–property relationships.
8.Through benchmarking on Olympus virtual spaces, NanoChef demonstrated robustness in complex synthetic landscapes and outperformed baseline models under strong synthesis-order effects (e.g., Dejong–Killimanjaro space pair).
9.Experimentally, NanoChef guided a robotic system to execute dynamic reagent sequences using a custom micropipette-based batch module, enabling accurate, automated synthesis with strong compatibility across acidic and polymeric reagents.
10.Beyond optimization, NanoChef offers scientific insights. Its discoveries emphasize that reagent order is not a procedural detail but a chemically active parameter that influences nucleation, growth, and final material properties.
11.This work illustrates how lightweight, chemically-aware AI models can drive innovation in self-driving labs, moving beyond fixed heuristics to intelligent, adaptive experimentation.
12.Future directions include combining NanoChef’s vectorized synthesis representations with multimodal data (e.g., TEM, XRD) to uncover deeper synthesis–structure–property links and build foundation models for autonomous chemistry.
💻Code:
github.com/KIST-CSRC/NanoChe…
📜Paper:
doi.org/10.26434/chemrxiv-20…
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