Kanta Ono

Tomoya Takahashi, Yusaku Nakajima, Cristian Camilo Beltran-Hernandez et al.

Laboratory Automation (LA) has the potential to accelerate solid-state materials discovery by enabling continuous robotic operation without human intervention. While robotic systems have been developed for tasks such as powder grinding and X-ray diffraction (XRD) analysis, fully automating powder handling at the milligram scale remains a significant challenge due to the complex flow dynamics of powders and the diversity of laboratory tasks. To address this challenge, this study proposes the SCU-Hand-SV (Soft Conical Universal Robotic Hand with Single-sheet Valve), which preserves the softness and conical sheet designs in prior work while incorporating a controllable valve at the cone apex to enable precise, incremental dispensing of milligram-scale powder quantities. The SCU-Hand-SV is integrated with an external balance through a feedback control system based on a model of powder flow and online parameter identification. Experimental evaluations with glass beads, monosodium glutamate, and titanium dioxide demonstrated that 80% of the trials achieved an error within -2 mg to +2 mg, and the maximum error observed was approximately 20 mg across a target range of 20 mg to 3 g. In addition, by incorporating flow prediction models commonly used for hoppers and performing online parameter identification, the system is able to adapt to variations in powder dynamics. Compared to direct PID control, the proposed model-based control significantly improved both accuracy and convergence speed. These results highlight the potential of the proposed system to enable efficient and flexible powder weighing, with scalability toward larger quantities and applicability to a broad range of laboratory automation tasks.

Naoya Chiba, Yuta Suzuki, Tatsunori Taniai et al.

Representing crystal structures of materials to facilitate determining them via neural networks is crucial for enabling machine-learning applications involving crystal structure estimation. Among these applications, the inverse design of materials can contribute to explore materials with desired properties without relying on luck or serendipity. We propose neural structure fields (NeSF) as an accurate and practical approach for representing crystal structures using neural networks. Inspired by the concepts of vector fields in physics and implicit neural representations in computer vision, the proposed NeSF considers a crystal structure as a continuous field rather than as a discrete set of atoms. Unlike existing grid-based discretized spatial representations, the NeSF overcomes the tradeoff between spatial resolution and computational complexity and can represent any crystal structure. We propose an autoencoder of crystal structures that can recover various crystal structures, such as those of perovskite structure materials and cuprate superconductors. Extensive quantitative results demonstrate the superior performance of the NeSF compared with the existing grid-based approach.

Tatsunori Taniai, Ryo Igarashi, Yuta Suzuki et al.

Predicting physical properties of materials from their crystal structures is a fundamental problem in materials science. In peripheral areas such as the prediction of molecular properties, fully connected attention networks have been shown to be successful. However, unlike these finite atom arrangements, crystal structures are infinitely repeating, periodic arrangements of atoms, whose fully connected attention results in infinitely connected attention. In this work, we show that this infinitely connected attention can lead to a computationally tractable formulation, interpreted as neural potential summation, that performs infinite interatomic potential summations in a deeply learned feature space. We then propose a simple yet effective Transformer-based encoder architecture for crystal structures called Crystalformer. Compared to an existing Transformer-based model, the proposed model requires only 29.4% of the number of parameters, with minimal modifications to the original Transformer architecture. Despite the architectural simplicity, the proposed method outperforms state-of-the-art methods for various property regression tasks on the Materials Project and JARVIS-DFT datasets.

Yusei Ito, Tatsunori Taniai, Ryo Igarashi et al.

Crystal structure modeling with graph neural networks is essential for various applications in materials informatics, and capturing SE(3)-invariant geometric features is a fundamental requirement for these networks. A straightforward approach is to model with orientation-standardized structures through structure-aligned coordinate systems, or"frames." However, unlike molecules, determining frames for crystal structures is challenging due to their infinite and highly symmetric nature. In particular, existing methods rely on a statically fixed frame for each structure, determined solely by its structural information, regardless of the task under consideration. Here, we rethink the role of frames, questioning whether such simplistic alignment with the structure is sufficient, and propose the concept of dynamic frames. While accommodating the infinite and symmetric nature of crystals, these frames provide each atom with a dynamic view of its local environment, focusing on actively interacting atoms. We demonstrate this concept by utilizing the attention mechanism in a recent transformer-based crystal encoder, resulting in a new architecture called CrystalFramer. Extensive experiments show that CrystalFramer outperforms conventional frames and existing crystal encoders in various crystal property prediction tasks.

Yuta Suzuki, Tatsunori Taniai, Ryo Igarashi et al.

Understanding structure-property relationships is an essential yet challenging aspect of materials discovery and development. To facilitate this process, recent studies in materials informatics have sought latent embedding spaces of crystal structures to capture their similarities based on properties and functionalities. However, abstract feature-based embedding spaces are human-unfriendly and prevent intuitive and efficient exploration of the vast materials space. Here we introduce Contrastive Language--Structure Pre-training (CLaSP), a learning paradigm for constructing crossmodal embedding spaces between crystal structures and texts. CLaSP aims to achieve material embeddings that 1) capture property- and functionality-related similarities between crystal structures and 2) allow intuitive retrieval of materials via user-provided description texts as queries. To compensate for the lack of sufficient datasets linking crystal structures with textual descriptions, CLaSP leverages a dataset of over 400,000 published crystal structures and corresponding publication records, including paper titles and abstracts, for training. We demonstrate the effectiveness of CLaSP through text-based crystal structure screening and embedding space visualization.