Ryotaro Okabe, Mouyang Cheng, Abhijatmedhi Chotrattanapituk et al.
Billions of organic molecules are known, but only a tiny fraction of the functional inorganic materials have been discovered, a particularly relevant problem to the community searching for new quantum materials. Recent advancements in machine-learning-based generative models, particularly diffusion models, show great promise for generating new, stable materials. However, integrating geometric patterns into materials generation remains a challenge. Here, we introduce Structural Constraint Integration in the GENerative model (SCIGEN). Our approach can modify any trained generative diffusion model by strategic masking of the denoised structure with a diffused constrained structure prior to each diffusion step to steer the generation toward constrained outputs. Furthermore, we mathematically prove that SCIGEN effectively performs conditional sampling from the original distribution, which is crucial for generating stable constrained materials. We generate eight million compounds using Archimedean lattices as prototype constraints, with over 10% surviving a multi-staged stability pre-screening. High-throughput density functional theory (DFT) on 26,000 survived compounds shows that over 50% passed structural optimization at the DFT level. Since the properties of quantum materials are closely related to geometric patterns, our results indicate that SCIGEN provides a general framework for generating quantum materials candidates.
In recent years, radiation mapping has attracted widespread research attention and increased public concerns on environmental monitoring. In terms of both materials and their configurations, radiation detectors have been developed to locate the directions and positions of the radiation sources. In this process, algorithm is essential in converting detector signals to radiation source information. However, due to the complex mechanisms of radiation-matter interaction and the current limitation of data collection, high-performance, low-cost radiation mapping is still challenging. Here we present a computational framework using Tetris-inspired detector pixels and machine learning for radiation mapping. Using inter-pixel padding to increase the contrast between pixels and neural network to analyze the detector readings, a detector with as few as four pixels can achieve high-resolution directional mapping. By further imposing Maximum a Posteriori (MAP) with a moving detector, further radiation position localization is achieved. Non-square, Tetris-shaped detector can further improve performance beyond the conventional grid-shaped detector. Our framework offers a new avenue for high quality radiation mapping with least number of detector pixels possible, and is anticipated to be capable to deploy for real-world radiation detection with moderate validation.
Recently, integrating visual foundation models into large language models (LLMs) to form video understanding systems has attracted widespread attention. Most of the existing models compress diverse semantic information within the whole video and feed it into LLMs for content comprehension. While this method excels in short video understanding, it may result in a blend of multiple event information in long videos due to coarse compression, which causes information redundancy. Consequently, the semantics of key events might be obscured within the vast information that hinders the model's understanding capabilities. To address this issue, we propose a Hierarchical Event-based Memory-enhanced LLM (HEM-LLM) for better understanding of long videos. Firstly, we design a novel adaptive sequence segmentation scheme to divide multiple events within long videos. In this way, we can perform individual memory modeling for each event to establish intra-event contextual connections, thereby reducing information redundancy. Secondly, while modeling current event, we compress and inject the information of the previous event to enhance the long-term inter-event dependencies in videos. Finally, we perform extensive experiments on various video understanding tasks and the results show that our model achieves state-of-the-art performances.
Multimodal Large Language Models (MLLMs) have significantly improved performance across various image-language applications. Recently, there has been a growing interest in adapting image pre-trained MLLMs for video-related tasks. However, most efforts concentrate on enhancing the vision encoder and projector components, while the core part, Large Language Models (LLMs), remains comparatively under-explored. In this paper, we propose two strategies to enhance the model's capability in video understanding tasks by improving inter-layer attention computation in LLMs. Specifically, the first approach focuses on the enhancement of Rotary Position Embedding (RoPE) with Temporal-Aware Dual RoPE, which introduces temporal position information to strengthen the MLLM's temporal modeling capabilities while preserving the relative position relationships of both visual and text tokens. The second approach involves enhancing the Attention Mask with the Frame-wise Block Causal Attention Mask, a simple yet effective method that broadens visual token interactions within and across video frames while maintaining the causal inference mechanism. Based on these proposed methods, we adapt LLaVA for video understanding tasks, naming it Temporal-Considered LLaVA (TC-LLaVA). Our TC-LLaVA achieves new state-of-the-art performance across various video understanding benchmarks with only supervised fine-tuning (SFT) on video-related datasets.
Materials design is an important component of modern science and technology, yet traditional approaches rely heavily on trial-and-error and can be inefficient. Computational techniques, enhanced by modern artificial intelligence (AI), have greatly accelerated the design of new materials. Among these approaches, inverse design has shown great promise in designing materials that meet specific property requirements. In this mini-review, we summarize key computational advancements for materials design over the past few decades. We follow the evolution of relevant materials design techniques, from high-throughput forward machine learning (ML) methods and evolutionary algorithms, to advanced AI strategies like reinforcement learning (RL) and deep generative models. We highlight the paradigm shift from conventional screening approaches to inverse generation driven by deep generative models. Finally, we discuss current challenges and future perspectives of materials inverse design. This review may serve as a brief guide to the approaches, progress, and outlook of designing future functional materials with technological relevance.
Ryotaro Okabe, Zack West, Abhijatmedhi Chotrattanapituk et al.
The synthesis of inorganic crystalline materials is essential for modern technology, especially in quantum materials development. However, designing efficient synthesis workflows remains a significant challenge due to the precise experimental conditions and extensive trial and error. Here, we present a framework using large language models (LLMs) to predict synthesis pathways for inorganic materials, including quantum materials. Our framework contains three models: LHS2RHS, predicting products from reactants; RHS2LHS, predicting reactants from products; and TGT2CEQ, generating full chemical equations for target compounds. Fine-tuned on a text-mined synthesis database, our model raises accuracy from under 40% with pretrained models, to under 80% using conventional fine-tuning, and further to around 90% with our proposed generalized Tanimoto similarity, while maintaining robust to additional synthesis steps. Our model further demonstrates comparable performance across materials with varying degrees of quantumness quantified using quantum weight, indicating that LLMs offer a powerful tool to predict balanced chemical equations for quantum materials discovery.