Retentive Neural Quantum States: Efficient Ansätze for Ab Initio Quantum Chemistry

Neural-network quantum states (NQS) has emerged as a powerful application of quantum-inspired deep learning for variational Monte Carlo methods, offering a competitive alternative to existing techniques for identifying ground states of quantum problems. A significant advancement toward improving the practical scalability of NQS has been the incorporation of autoregressive models, most recently transformers, as variational ansatze. Transformers learn sequence information with greater expressiveness than recurrent models, but at the cost of increased time complexity with respect to sequence length. We explore the use of the retentive network (RetNet), a recurrent alternative to transformers, as an ansatz for solving electronic ground state problems in $\textit{ab initio}$ quantum chemistry. Unlike transformers, RetNets overcome this time complexity bottleneck by processing data in parallel during training, and recurrently during inference. We give a simple computational cost estimate of the RetNet and directly compare it with similar estimates for transformers, establishing a clear threshold ratio of problem-to-model size past which the RetNet's time complexity outperforms that of the transformer. Though this efficiency can comes at the expense of decreased expressiveness relative to the transformer, we overcome this gap through training strategies that leverage the autoregressive structure of the model -- namely, variational neural annealing. Our findings support the RetNet as a means of improving the time complexity of NQS without sacrificing accuracy. We provide further evidence that the ablative improvements of neural annealing extend beyond the RetNet architecture, suggesting it would serve as an effective general training strategy for autoregressive NQS.

VideoWebArena: Evaluating Long Context Multimodal Agents with Video Understanding Web Tasks

Videos are often used to learn or extract the necessary information to complete tasks in ways different than what text and static imagery alone can provide. However, many existing agent benchmarks neglect long-context video understanding, instead focusing on text or static image inputs. To bridge this gap, we introduce VideoWebArena (VideoWA), a benchmark for evaluating the capabilities of long-context multimodal agents for video understanding. VideoWA consists of 2,021 web agent tasks based on manually crafted video tutorials, which total almost four hours of content. For our benchmark, we define a taxonomy of long-context video-based agent tasks with two main areas of focus: skill retention and factual retention. While skill retention tasks evaluate whether an agent can use a given human demonstration to complete a task efficiently, the factual retention task evaluates whether an agent can retrieve instruction-relevant information from a video to complete a task. We find that the best model achieves 13.3% success on factual retention tasks and 45.8% on factual retention QA pairs, far below human performance at 73.9% and 79.3%, respectively. On skill retention tasks, long-context models perform worse with tutorials than without, exhibiting a 5% performance decrease in WebArena tasks and a 10.3% decrease in VisualWebArena tasks. Our work highlights the need to improve the agentic abilities of long-context multimodal models and provides a testbed for future development with long-context video agents.

A Simulation System Towards Solving Societal-Scale Manipulation

The rise of AI-driven manipulation poses significant risks to societal trust and democratic processes. Yet, studying these effects in real-world settings at scale is ethically and logistically impractical, highlighting a need for simulation tools that can model these dynamics in controlled settings to enable experimentation with possible defenses. We present a simulation environment designed to address this. We elaborate upon the Concordia framework that simulates offline, `real life' activity by adding online interactions to the simulation through social media with the integration of a Mastodon server. We improve simulation efficiency and information flow, and add a set of measurement tools, particularly longitudinal surveys. We demonstrate the simulator with a tailored example in which we track agents' political positions and show how partisan manipulation of agents can affect election results.

Windows Agent Arena: Evaluating Multi-Modal OS Agents at Scale

Large language models (LLMs) show remarkable potential to act as computer agents, enhancing human productivity and software accessibility in multi-modal tasks that require planning and reasoning. However, measuring agent performance in realistic environments remains a challenge since: (i) most benchmarks are limited to specific modalities or domains (e.g. text-only, web navigation, Q&A, coding) and (ii) full benchmark evaluations are slow (on order of magnitude of days) given the multi-step sequential nature of tasks. To address these challenges, we introduce the Windows Agent Arena: a reproducible, general environment focusing exclusively on the Windows operating system (OS) where agents can operate freely within a real Windows OS and use the same wide range of applications, tools, and web browsers available to human users when solving tasks. We adapt the OSWorld framework (Xie et al., 2024) to create 150+ diverse Windows tasks across representative domains that require agent abilities in planning, screen understanding, and tool usage. Our benchmark is scalable and can be seamlessly parallelized in Azure for a full benchmark evaluation in as little as 20 minutes. To demonstrate Windows Agent Arena's capabilities, we also introduce a new multi-modal agent, Navi. Our agent achieves a success rate of 19.5% in the Windows domain, compared to 74.5% performance of an unassisted human. Navi also demonstrates strong performance on another popular web-based benchmark, Mind2Web. We offer extensive quantitative and qualitative analysis of Navi's performance, and provide insights into the opportunities for future research in agent development and data generation using Windows Agent Arena. Webpage: https://microsoft.github.io/WindowsAgentArena Code: https://github.com/microsoft/WindowsAgentArena

Restore-RWKV: Efficient and Effective Medical Image Restoration with RWKV

Transformers have revolutionized medical image restoration, but the quadratic complexity still poses limitations for their application to high-resolution medical images. The recent advent of RWKV in the NLP field has attracted much attention as it can process long sequences efficiently. To leverage its advanced design, we propose Restore-RWKV, the first RWKV-based model for medical image restoration. Since the original RWKV model is designed for 1D sequences, we make two necessary modifications for modeling spatial relations in 2D images. First, we present a recurrent WKV (Re-WKV) attention mechanism that captures global dependencies with linear computational complexity. Re-WKV incorporates bidirectional attention as basic for a global receptive field and recurrent attention to effectively model 2D dependencies from various scan directions. Second, we develop an omnidirectional token shift (Omni-Shift) layer that enhances local dependencies by shifting tokens from all directions and across a wide context range. These adaptations make the proposed Restore-RWKV an efficient and effective model for medical image restoration. Extensive experiments demonstrate that Restore-RWKV achieves superior performance across various medical image restoration tasks, including MRI image super-resolution, CT image denoising, PET image synthesis, and all-in-one medical image restoration. Code is available at: \href{https://github.com/Yaziwel/Restore-RWKV.git}{https://github.com/Yaziwel/Restore-RWKV}.

Region Attention Transformer for Medical Image Restoration

Transformer-based methods have demonstrated impressive results in medical image restoration, attributed to the multi-head self-attention (MSA) mechanism in the spatial dimension. However, the majority of existing Transformers conduct attention within fixed and coarsely partitioned regions (\text{e.g.} the entire image or fixed patches), resulting in interference from irrelevant regions and fragmentation of continuous image content. To overcome these challenges, we introduce a novel Region Attention Transformer (RAT) that utilizes a region-based multi-head self-attention mechanism (R-MSA). The R-MSA dynamically partitions the input image into non-overlapping semantic regions using the robust Segment Anything Model (SAM) and then performs self-attention within these regions. This region partitioning is more flexible and interpretable, ensuring that only pixels from similar semantic regions complement each other, thereby eliminating interference from irrelevant regions. Moreover, we introduce a focal region loss to guide our model to adaptively focus on recovering high-difficulty regions. Extensive experiments demonstrate the effectiveness of RAT in various medical image restoration tasks, including PET image synthesis, CT image denoising, and pathological image super-resolution. Code is available at \href{https://github.com/Yaziwel/Region-Attention-Transformer-for-Medical-Image-Restoration.git}{https://github.com/RAT}.

Make Your Home Safe: Time-aware Unsupervised User Behavior Anomaly Detection in Smart Homes via Loss-guided Mask

Smart homes, powered by the Internet of Things, offer great convenience but also pose security concerns due to abnormal behaviors, such as improper operations of users and potential attacks from malicious attackers. Several behavior modeling methods have been proposed to identify abnormal behaviors and mitigate potential risks. However, their performance often falls short because they do not effectively learn less frequent behaviors, consider temporal context, or account for the impact of noise in human behaviors. In this paper, we propose SmartGuard, an autoencoder-based unsupervised user behavior anomaly detection framework. First, we design a Loss-guided Dynamic Mask Strategy (LDMS) to encourage the model to learn less frequent behaviors, which are often overlooked during learning. Second, we propose a Three-level Time-aware Position Embedding (TTPE) to incorporate temporal information into positional embedding to detect temporal context anomaly. Third, we propose a Noise-aware Weighted Reconstruction Loss (NWRL) that assigns different weights for routine behaviors and noise behaviors to mitigate the interference of noise behaviors during inference. Comprehensive experiments on three datasets with ten types of anomaly behaviors demonstrates that SmartGuard consistently outperforms state-of-the-art baselines and also offers highly interpretable results.

All-In-One Medical Image Restoration via Task-Adaptive Routing

Although single-task medical image restoration (MedIR) has witnessed remarkable success, the limited generalizability of these methods poses a substantial obstacle to wider application. In this paper, we focus on the task of all-in-one medical image restoration, aiming to address multiple distinct MedIR tasks with a single universal model. Nonetheless, due to significant differences between different MedIR tasks, training a universal model often encounters task interference issues, where different tasks with shared parameters may conflict with each other in the gradient update direction. This task interference leads to deviation of the model update direction from the optimal path, thereby affecting the model's performance. To tackle this issue, we propose a task-adaptive routing strategy, allowing conflicting tasks to select different network paths in spatial and channel dimensions, thereby mitigating task interference. Experimental results demonstrate that our proposed \textbf{A}ll-in-one \textbf{M}edical \textbf{I}mage \textbf{R}estoration (\textbf{AMIR}) network achieves state-of-the-art performance in three MedIR tasks: MRI super-resolution, CT denoising, and PET synthesis, both in single-task and all-in-one settings. The code and data will be available at \href{https://github.com/Yaziwel/All-In-One-Medical-Image-Restoration-via-Task-Adaptive-Routing.git}{https://github.com/Yaziwel/AMIR}.

Improvements & Evaluations on the MLCommons CloudMask Benchmark

In this paper, we report the performance benchmarking results of deep learning models on MLCommons' Science cloud-masking benchmark using a high-performance computing cluster at New York University (NYU): NYU Greene. MLCommons is a consortium that develops and maintains several scientific benchmarks that can benefit from developments in AI. We provide a description of the cloud-masking benchmark task, updated code, and the best model for this benchmark when using our selected hyperparameter settings. Our benchmarking results include the highest accuracy achieved on the NYU system as well as the average time taken for both training and inference on the benchmark across several runs/seeds. Our code can be found on GitHub. MLCommons team has been kept informed about our progress and may use the developed code for their future work.

Sustainable Supercomputing for AI: GPU Power Capping at HPC Scale

As research and deployment of AI grows, the computational burden to support and sustain its progress inevitably does too. To train or fine-tune state-of-the-art models in NLP, computer vision, etc., some form of AI hardware acceleration is virtually a requirement. Recent large language models require considerable resources to train and deploy, resulting in significant energy usage, potential carbon emissions, and massive demand for GPUs and other hardware accelerators. However, this surge carries large implications for energy sustainability at the HPC/datacenter level. In this paper, we study the aggregate effect of power-capping GPUs on GPU temperature and power draw at a research supercomputing center. With the right amount of power-capping, we show significant decreases in both temperature and power draw, reducing power consumption and potentially improving hardware life-span with minimal impact on job performance. While power-capping reduces power draw by design, the aggregate system-wide effect on overall energy consumption is less clear; for instance, if users notice job performance degradation from GPU power-caps, they may request additional GPU-jobs to compensate, negating any energy savings or even worsening energy consumption. To our knowledge, our work is the first to conduct and make available a detailed analysis of the effects of GPU power-capping at the supercomputing scale. We hope our work will inspire HPCs/datacenters to further explore, evaluate, and communicate the impact of power-capping AI hardware accelerators for more sustainable AI.