Double perovskites (DPs) are promising candidates for sustainable energy technologies due to their compositional tunability and compatibility with low-energy fabrication, yet their vast design space poses a major challenge for conditional materials discovery. This work introduces a multi-agent, text gradient-driven framework that performs DP composition generation under natural-language conditions by integrating three complementary feedback sources: LLM-based self-evaluation, DP-specific domain knowledge-informed feedback, and ML surrogate-based feedback. Analogous to how knowledge-informed machine learning improves the reliability of conventional data-driven models, our framework incorporates domain-informed text gradients to guide the generative process toward physically meaningful regions of the DP composition space. Systematic comparison of three incremental configurations, (i) pure LLM generation, (ii) LLM generation with LLM reasoning-based feedback, and (iii) LLM generation with domain knowledge-guided feedback, shows that iterative guidance from knowledge-informed gradients improves stability-condition satisfaction without additional training data, achieving over 98% compositional validity and up to 54% stable or metastable candidates, surpassing both the LLM-only baseline (43%) and prior GAN-based results (27%). Analyses of ML-based gradients further reveal that they enhance performance in in-distribution (ID) regions but become unreliable in out-of-distribution (OOD) regimes. Overall, this work provides the first systematic analysis of multi-agent, knowledge-guided text gradients for DP discovery and establishes a generalizable blueprint for MAS-driven generative materials design aimed at advancing sustainable technologies.

Crystal structures are characterised by repeating atomic patterns within unit cells across three-dimensional space, posing unique challenges for graph-based representation learning. Current methods often overlook essential periodic boundary conditions and multiscale interactions inherent to crystalline structures. In this paper, we introduce PRISM, a graph neural network framework that explicitly integrates multiscale representations and periodic feature encoding by employing a set of expert modules, each specialised in encoding distinct structural and chemical aspects of periodic systems. Extensive experiments across crystal structure-based benchmarks demonstrate that PRISM improves state-of-the-art predictive accuracy, significantly enhancing crystal property prediction.

Dedicated analog neurocomputing circuits are promising for high-throughput, low power consumption applications of machine learning (ML) and for applications where implementing a digital computer is unwieldy (remote locations; small, mobile, and autonomous devices, extreme conditions, etc.). Neural networks (NN) implemented in such circuits, however, must contend with circuit noise and the non-uniform shapes of the neuron activation function (NAF) due to the dispersion of performance characteristics of circuit elements (such as transistors or diodes implementing the neurons). We present a computational study of the impact of circuit noise and NAF inhomogeneity in function of NN architecture and training regimes. We focus on one application that requires high-throughput ML: materials informatics, using as representative problem ML of formation energies vs. lowest-energy isomer of peri-condensed hydrocarbons, formation energies and band gaps of double perovskites, and zero point vibrational energies of molecules from QM9 dataset. We show that NNs generally possess low noise tolerance with the model accuracy rapidly degrading with noise level. Single-hidden layer NNs, and NNs with larger-than-optimal sizes are somewhat more noise-tolerant. Models that show less overfitting (not necessarily the lowest test set error) are more noise-tolerant. Importantly, we demonstrate that the effect of activation function inhomogeneity can be palliated by retraining the NN using practically realized shapes of NAFs.

The conversion of $\mathrm{CO_2}$ into useful products such as methanol is a key strategy for abating climate change and our dependence on fossil fuels. Developing new catalysts for this process is costly and time-consuming and can thus benefit from computational exploration of possible active sites. However, this is complicated by the complexity of the materials and reaction networks. Here, we present a workflow for exploring transition states of elementary reaction steps at inverse catalysts, which is based on the training of a neural network-based machine learning interatomic potential. We focus on the crucial formate intermediate and its formation over nanoclusters of indium oxide supported on Cu(111). The speedup compared to an approach purely based on density functional theory allows us to probe a wide variety of active sites found at nanoclusters of different sizes and stoichiometries. Analysis of the obtained set of transition state geometries reveals different structure--activity trends at the edge or interior of the nanoclusters. Furthermore, the identified geometries allow for the breaking of linear scaling relations, which could be a key underlying reason for the excellent catalytic performance of inverse catalysts observed in experiments.

GenMS consists of (1) a language model that takes high-level natural language as input and generates intermediate textual information about a crystal (e.g., chemical formulae), and (2) a diffusion model that takes intermediate information as input and generates

Inspired by the common practice, He et al.

Efficient and inexpensive energy storage is essential for accelerating the adoption of renewable energy and ensuring a stable supply, despite fluctuations in sources such as wind and solar. Electrocatalysts play a key role in hydrogen energy storage (HES), allowing the energy to be stored as hydrogen. However, the development of affordable and high-performance catalysts for this process remains a significant challenge. We introduce Catalyst GFlowNet, a generative model that leverages machine learning-based predictors of formation and adsorption energy to design crystal surfaces that act as efficient catalysts. We demonstrate the performance of the model through a proof-of-concept application to the hydrogen evolution reaction, a key reaction in HES, for which we successfully identified platinum as the most efficient known catalyst. In future work, we aim to extend this approach to the oxygen evolution reaction, where current optimal catalysts are expensive metal oxides, and open the search space to discover new materials. This generative modeling framework offers a promising pathway for accelerating the search for novel and efficient catalysts.

The development of novel transparent conducting materials (TCMs) is essential for enhancing the performance and reducing the cost of next-generation devices such as solar cells and displays. In this research, we focus on the (Al$_x$Ga$_y$In$_z$)$_2$O$_3$ system and extend the FMA framework, which combines a Factorization Machine (FM) and annealing, to search for optimal compositions and crystal structures with high accuracy and low cost. The proposed method introduces (i) the binarization of continuous variables, (ii) the utilization of good solutions using a Hopfield network, (iii) the activation of global search through adaptive random flips, and (iv) fine-tuning via a bit-string local search. Validation using the (Al$_x$Ga$_y$In$_z$)$_2$O$_3$ data from the Kaggle "Nomad2018 Predicting Transparent Conductors" competition demonstrated that our method achieves faster and more accurate searches than Bayesian optimization and genetic algorithms. Furthermore, its application to multi-objective optimization showed its capability in designing materials by simultaneously considering both the band gap and formation energy. These results suggest that applying our method to larger, more complex search problems and diverse material designs that reflect realistic experimental conditions is expected to contribute to the further advancement of materials informatics.