Kanji Uchino

Meng Liu, Youzhi Luo, Kanji Uchino et al.

A fundamental problem in drug discovery is to design molecules that bind to specific proteins. To tackle this problem using machine learning methods, here we propose a novel and effective framework, known as GraphBP, to generate 3D molecules that bind to given proteins by placing atoms of specific types and locations to the given binding site one by one. In particular, at each step, we first employ a 3D graph neural network to obtain geometry-aware and chemically informative representations from the intermediate contextual information. Such context includes the given binding site and atoms placed in the previous steps. Second, to preserve the desirable equivariance property, we select a local reference atom according to the designed auxiliary classifiers and then construct a local spherical coordinate system. Finally, to place a new atom, we generate its atom type and relative location w.r.t. the constructed local coordinate system via a flow model. We also consider generating the variables of interest sequentially to capture the underlying dependencies among them. Experiments demonstrate that our GraphBP is effective to generate 3D molecules with binding ability to target protein binding sites. Our implementation is available at https://github.com/divelab/GraphBP.

Jun Takahashi, Atsunori Moteki, Akiyoshi Uchida et al. · cmu

This paper introduces FieldWorkArena, a benchmark for agentic AI targeting real-world field work. With the recent increase in demand for agentic AI, they are built to detect and document safety hazards, procedural violations, and other critical incidents across real-world manufacturing and retail environments. Whereas most agentic AI benchmarks focus on performance in simulated or digital environments, our work addresses the fundamental challenge of evaluating agents in the real-world. In this paper, we improve the evaluation function from previous methods to assess the performance of agentic AI in diverse real-world tasks. Our dataset comprises on-site captured images/videos in factories, warehouses and retails. Tasks were meticulously developed through interviews with site workers and managers. Evaluation results confirmed that performance evaluation considering the characteristics of Multimodal LLM (MLLM) such as GPT-4o is feasible. Furthermore, this study identifies both the effectiveness and limitations of the proposed new evaluation methodology. The complete dataset and evaluation program are publicly accessible on the website (https://en-documents.research.global.fujitsu.com/fieldworkarena/)

Fan Yang, Soumya Teotia, Shaunak A. Mehta et al.

Although robot-to-robot (R2R) communication improves indoor scene understanding beyond what a single robot can achieve, R2R alone cannot overcome partial observability without substantial exploration overhead or scaling team size. In contrast, many indoor environments already include low-cost Internet of Things (IoT) sensors (e.g., cameras) that provide persistent, building-wide context beyond onboard perception. We therefore introduce IndoorR2X, the first benchmark and simulation framework for Large Language Model (LLM)-driven multi-robot task planning with Robot-to-Everything (R2X) perception and communication in indoor environments. IndoorR2X integrates observations from mobile robots and static IoT devices to construct a global semantic state that supports scalable scene understanding, reduces redundant exploration, and enables high-level coordination through LLM-based planning. IndoorR2X provides configurable simulation environments, sensor layouts, robot teams, and task suites to systematically evaluate high-level semantic coordination strategies. Extensive experiments across diverse settings demonstrate that IoT-augmented world modeling improves multi-robot efficiency and reliability, and we highlight key insights and failure modes for advancing LLM-based collaboration between robot teams and indoor IoT sensors.

Cong Fu, Keqiang Yan, Limei Wang et al.

Proteins are complex biomolecules that perform a variety of crucial functions within living organisms. Designing and generating novel proteins can pave the way for many future synthetic biology applications, including drug discovery. However, it remains a challenging computational task due to the large modeling space of protein structures. In this study, we propose a latent diffusion model that can reduce the complexity of protein modeling while flexibly capturing the distribution of natural protein structures in a condensed latent space. Specifically, we propose an equivariant protein autoencoder that embeds proteins into a latent space and then uses an equivariant diffusion model to learn the distribution of the latent protein representations. Experimental results demonstrate that our method can effectively generate novel protein backbone structures with high designability and efficiency. The code will be made publicly available at https://github.com/divelab/AIRS/tree/main/OpenProt/LatentDiff

Fan Yang, Quanting Xie, Atsunori Moteki et al.

Periodic human activities with implicit workflows are common in manufacturing, sports, and daily life. While short-term periodic activities -- characterized by simple structures and high-contrast patterns -- have been widely studied, long-term periodic workflows with low-contrast patterns remain largely underexplored. To bridge this gap, we introduce the first benchmark comprising 580 multimodal human activity sequences featuring long-term periodic workflows. The benchmark supports three evaluation tasks aligned with real-world applications: unsupervised periodic workflow detection, task completion tracking, and procedural anomaly detection. We also propose a lightweight, training-free baseline for modeling diverse periodic workflow patterns. Experiments show that: (i) our benchmark presents significant challenges to both unsupervised periodic detection methods and zero-shot approaches based on powerful large language models (LLMs); (ii) our baseline outperforms competing methods by a substantial margin in all evaluation tasks; and (iii) in real-world applications, our baseline demonstrates deployment advantages on par with traditional supervised workflow detection approaches, eliminating the need for annotation and retraining. Our project page is https://sites.google.com/view/periodicworkflow.

I-Hsi Kao, Kanji Uchino

Accurate time-series predictions in machine learning are heavily influenced by the selection of appropriate input time length and sampling rate. This paper introduces ATLO-ML, an adaptive time-length optimization system that automatically determines the optimal input time length and sampling rate based on user-defined output time length. The system provides a flexible approach to time-series data pre-processing, dynamically adjusting these parameters to enhance predictive performance. ATLO-ML is validated using air quality datasets, including both GAMS-dataset and proprietary data collected from a data center, both in time series format. Results demonstrate that utilizing the optimized time length and sampling rate significantly improves the accuracy of machine learning models compared to fixed time lengths. ATLO-ML shows potential for generalization across various time-sensitive applications, offering a robust solution for optimizing temporal input parameters in machine learning workflows.

Youzhi Luo, Michael McThrow, Wing Yee Au et al.

Data augmentations are effective in improving the invariance of learning machines. We argue that the core challenge of data augmentations lies in designing data transformations that preserve labels. This is relatively straightforward for images, but much more challenging for graphs. In this work, we propose GraphAug, a novel automated data augmentation method aiming at computing label-invariant augmentations for graph classification. Instead of using uniform transformations as in existing studies, GraphAug uses an automated augmentation model to avoid compromising critical label-related information of the graph, thereby producing label-invariant augmentations at most times. To ensure label-invariance, we develop a training method based on reinforcement learning to maximize an estimated label-invariance probability. Experiments show that GraphAug outperforms previous graph augmentation methods on various graph classification tasks.

Ramya Srinivasan, Kanji Uchino

With rapid progress in artificial intelligence (AI), popularity of generative art has grown substantially. From creating paintings to generating novel art styles, AI based generative art has showcased a variety of applications. However, there has been little focus concerning the ethical impacts of AI based generative art. In this work, we investigate biases in the generative art AI pipeline right from those that can originate due to improper problem formulation to those related to algorithm design. Viewing from the lens of art history, we discuss the socio-cultural impacts of these biases. Leveraging causal models, we highlight how current methods fall short in modeling the process of art creation and thus contribute to various types of biases. We illustrate the same through case studies, in particular those related to style transfer. To the best of our knowledge, this is the first extensive analysis that investigates biases in the generative art AI pipeline from the perspective of art history. We hope our work sparks interdisciplinary discussions related to accountability of generative art.