Recently, many studies have increasingly explored the use of large language models (LLMs) to generate research ideas and scientific hypotheses. However, real-world research and development often require solving complex, interdisciplinary challenges where solutions may not be readily found through existing knowledge related to the problem. Therefore, it is desirable to leverage the vast, comprehensive knowledge of LLMs to generate effective, breakthrough solutions by integrating various perspectives from other disciplines. Here, we propose SELLM (Solution Enumeration via comprehensive List and LLM), a framework leveraging LLMs and structured guidance using MECE (Mutually Exclusive, Collectively Exhaustive) principles, such as International Patent Classification (IPC) and the periodic table of elements. SELLM systematically constructs comprehensive expert agents from the list to generate cross-disciplinary and effective solutions. To evaluate SELLM's practicality, we applied it to two challenges: improving light extraction in organic light-emitting diode (OLED) lighting and developing electrodes for next-generation memory materials. The results demonstrate that SELLM significantly facilitates the generation of effective solutions compared to cases without specific customization or effort, showcasing the potential of SELLM to enable LLMs to generate effective solutions even for challenging problems.

The efficiency of active learning (AL) approaches to identify materials with desired properties relies on the knowledge of a few parameters describing the property. However, these parameters are unknown if the property is governed by a high intricacy of many atomistic processes. Here, we develop an AL workflow based on the sure-independence screening and sparsifying operator (SISSO) symbolic-regression approach. SISSO identifies the few, key parameters correlated with a given materials property via analytical expressions, out of many offered primary features. Crucially, we train ensembles of SISSO models in order to quantify mean predictions and their uncertainty, enabling the use of SISSO in AL. By combining bootstrap sampling to obtain training datasets with Monte-Carlo feature dropout, the high prediction errors observed by a single SISSO model are improved. Besides, the feature dropout procedure alleviates the overconfidence issues observed in the widely used bagging approach. We demonstrate the SISSO-guided AL workflow by identifying acid-stable oxides for water splitting using high-quality DFT-HSE06 calculations. From a pool of 1470 materials, 12 acid-stable materials are identified in only 30 AL iterations. The materials property maps provided by SISSO along with the uncertainty estimates reduce the risk of missing promising portions of the materials space that were overlooked in the initial, possibly biased dataset.

Machine Learning (ML) has offered innovative perspectives for accelerating the discovery of new functional materials, leveraging the increasing availability of material databases. Despite the promising advances, data-driven methods face constraints imposed by the quantity and quality of available data. Moreover, ML is often employed in tandem with simulated datasets originating from density functional theory (DFT), and assessed through in-sample evaluation schemes. This scenario raises questions about the practical utility of ML in uncovering new and significant material classes for industrial applications. Here, we propose a data-driven framework aimed at accelerating the discovery of new transparent conducting materials (TCMs), an important category of semiconductors with a wide range of applications. To mitigate the shortage of available data, we create and validate unique experimental databases, comprising several examples of existing TCMs. We assess state-of-the-art (SOTA) ML models for property prediction from the stoichiometry alone. We propose a bespoke evaluation scheme to provide empirical evidence on the ability of ML to uncover new, previously unseen materials of interest. We test our approach on a list of 55 compositions containing typical elements of known TCMs. Although our study indicates that ML tends to identify new TCMs compositionally similar to those in the training data, we empirically demonstrate that it can highlight material candidates that may have been previously overlooked, offering a systematic approach to identify materials that are likely to display TCMs characteristics.

Resistive random-access memory (RRAM) is a promising candidate for next-generation memory devices due to its high speed, low power consumption, and excellent scalability. Metal oxides are commonly used as the oxide layer in RRAM devices due to their high dielectric constant and stability. However, to further improve the performance of RRAM devices, recent research has focused on integrating artificial intelligence (AI). AI can be used to optimize the performance of RRAM devices, while RRAM can also power AI as a hardware accelerator and in neuromorphic computing. This review paper provides an overview of the combination of metal oxides-based RRAM and AI, highlighting recent advances in these two directions. We discuss the use of AI to improve the performance of RRAM devices and the use of RRAM to power AI. Additionally, we address key challenges in the field and provide insights into future research directions

The development of machine learning models for electrocatalysts requires a broad set of training data to enable their use across a wide variety of materials. One class of materials that currently lacks sufficient training data is oxides, which are critical for the development of OER catalysts. To address this, we developed the OC22 dataset, consisting of 62,331 DFT relaxations (~9,854,504 single point calculations) across a range of oxide materials, coverages, and adsorbates. We define generalized total energy tasks that enable property prediction beyond adsorption energies; we test baseline performance of several graph neural networks; and we provide pre-defined dataset splits to establish clear benchmarks for future efforts. In the most general task, GemNet-OC sees a ~36% improvement in energy predictions when combining the chemically dissimilar OC20 and OC22 datasets via fine-tuning. Similarly, we achieved a ~19% improvement in total energy predictions on OC20 and a ~9% improvement in force predictions in OC22 when using joint training. We demonstrate the practical utility of a top performing model by capturing literature adsorption energies and important OER scaling relationships. We expect OC22 to provide an important benchmark for models seeking to incorporate intricate long-range electrostatic and magnetic interactions in oxide surfaces. Dataset and baseline models are open sourced, and a public leaderboard is available to encourage continued community developments on the total energy tasks and data.

A new semi-supervised machine learning method for the discovery of structure-spectrum relationships is developed and demonstrated using the specific example of interpreting X-ray absorption near-edge structure (XANES) spectra. This method constructs a one-to-one mapping between individual structure descriptors and spectral trends. Specifically, an adversarial autoencoder is augmented with a novel rank constraint (RankAAE). The RankAAE methodology produces a continuous and interpretable latent space, where each dimension can track an individual structure descriptor. As a part of this process, the model provides a robust and quantitative measure of the structure-spectrum relationship by decoupling intertwined spectral contributions from multiple structural characteristics. This makes it ideal for spectral interpretation and the discovery of new descriptors. The capability of this procedure is showcased by considering five local structure descriptors and a database of over fifty thousand simulated XANES spectra across eight first-row transition metal oxide families. The resulting structure-spectrum relationships not only reproduce known trends in the literature, but also reveal unintuitive ones that are visually indiscernible in large data sets. The results suggest that the RankAAE methodology has great potential to assist researchers to interpret complex scientific data, test physical hypotheses, and reveal new patterns that extend scientific insight.

In this work we propose a deep learning approach to clean spectroscopy signals using only uncleaned data. Cleaning signals from spectroscopy instrument noise is challenging as noise exhibits an unknown, non-zero mean, multivariate distributions. Our framework is a siamese neural net that learns identifiable disentanglement of the signal and noise components under a stationarity assumption. The disentangled representations satisfy reconstruction fidelity, reduce consistencies with measurements of unrelated targets and imposes relaxed-orthogonality constraints between the signal and noise representations. Evaluations on a laser induced breakdown spectroscopy (LIBS) dataset from the ChemCam instrument onboard the Martian Curiosity rover show a superior performance in cleaning LIBS measurements compared to the standard feature engineered approaches being used by the ChemCam team.

Lithium-ion batteries have become a key component in the rise of electric mobility, but forecasting their health and lifespans is limiting the technology. While they've proven successful, the capacity of lithium-ion batteries degrades over time, and not just because of the ageing process that occurs during charging and discharging -- known as "cycling ageing." Lithium-ion battery cells also suffer degradation from so-called "calendar ageing," which occurs during storage, or simply when the battery is not in use. It's determined by three main factors: the rest state of charge (SOC), the rest temperature, and the duration of the rest time of a battery. Given that an electric vehicle will spend most of its life parked, predicting the cells' capacity degradation from calendar ageing is crucial; it can prolong battery life and pave the way for mechanisms that could even circumvent the phenomenon.

NASA's Curiosity rover has been exploring the Red Planet's surface for nearly a decade, with its main mission being to determine whether Mars was once habitable. While the rover's investigations have indeed confirmed that Mars was once a watery world filled with potentially life-sustaining chemistry, there's still much to learn. Curiosity's mountains of data offer an opportunity to use machine learning algorithms to investigate the planet's surface in even more detail. Rammelkamp et al. focused on the data collected by Curiosity's Chemistry and Camera (ChemCam) instrument package. ChemCam combines two instruments: a laser-induced breakdown spectrometer (LIBS) and a remote micro-imager (RMI) for high-resolution imaging.

Young cows have learned to urinate in a dedicated "latrine" that whisks the waste away before it can pollute waterways or trigger the release of harmful gases. What's more, nitrous oxide that arises when livestock urine and faeces mix can cause respiratory problems and contribute to global warming. By training cattle to void directly into a sort of "cow toilet", however, Lindsay Matthews at the University of Auckland in New Zealand and his colleagues have potentially found a way to keep water and air cleaner, improving health and welfare for both humans and animals. Matthews's team taught 16 5-month-old Holstein heifers to use a custom-built, plastic-grass-floored latrine when they felt the need to urinate, using a three-step training process. First, the team placed pairs of calves in the latrine until they urinated; then gave them a treat – either diluted molasses or barley – through an automatic dispenser and opened the exit door.