We present MOFA, an open-source generative AI (GenAI) plus simulation workflow for high-throughput generation of metal-organic frameworks (MOFs) on large-scale high-performance computing (HPC) systems. MOFA addresses key challenges in integrating GPU-accelerated computing for GPU-intensive GenAI tasks, including distributed training and inference, alongside CPU- and GPU-optimized tasks for screening and filtering AI-generated MOFs using molecular dynamics, density functional theory, and Monte Carlo simulations. These heterogeneous tasks are unified within an online learning framework that optimizes the utilization of available CPU and GPU resources across HPC systems. Performance metrics from a 450-node (14,400 AMD Zen 3 CPUs + 1800 NVIDIA A100 GPUs) supercomputer run demonstrate that MOFA achieves high-throughput generation of novel MOF structures, with CO$_2$ adsorption capacities ranking among the top 10 in the hypothetical MOF (hMOF) dataset. Furthermore, the production of high-quality MOFs exhibits a linear relationship with the number of nodes utilized. The modular architecture of MOFA will facilitate its integration into other scientific applications that dynamically combine GenAI with large-scale simulations.

Motivated by the strategic participation of electricity producers in electricity day-ahead market, we study the problem of online learning in repeated multi-unit uniform price auctions focusing on the adversarial opposing bid setting. The main contribution of this paper is the introduction of a new modeling of the bid space. Indeed, we prove that a learning algorithm leveraging the structure of this problem achieves a regret of $\tilde{O}(K^{4/3}T^{2/3})$ under bandit feedback, improving over the bound of $\tilde{O}(K^{7/4}T^{3/4})$ previously obtained in the literature. This improved regret rate is tight up to logarithmic terms. Inspired by electricity reserve markets, we further introduce a different feedback model under which all winning bids are revealed. This feedback interpolates between the full-information and bandit scenarios depending on the auctions' results. We prove that, under this feedback, the algorithm that we propose achieves regret $\tilde{O}(K^{5/2}\sqrt{T})$.

Imitation learning requires high-quality demonstrations consisting of sequences of state-action pairs. For contact-rich dexterous manipulation tasks that require fine-grained dexterity, the actions in these state-action pairs must produce the right forces. Current widely-used methods for collecting dexterous manipulation demonstrations are difficult to use for demonstrating contact-rich tasks due to unintuitive human-to-robot motion retargeting and the lack of direct haptic feedback. Motivated by this, we propose DexForce, a method for collecting demonstrations of contact-rich dexterous manipulation. DexForce leverages contact forces, measured during kinesthetic demonstrations, to compute force-informed actions for policy learning. We use DexForce to collect demonstrations for six tasks and show that policies trained on our force-informed actions achieve an average success rate of 76% across all tasks. In contrast, policies trained directly on actions that do not account for contact forces have near-zero success rates. We also conduct a study ablating the inclusion of force data in policy observations. We find that while using force data never hurts policy performance, it helps the most for tasks that require an advanced level of precision and coordination, like opening an AirPods case and unscrewing a nut.

To match the blooming demand of generative AI workloads, GPU designers have so far been trying to pack more and more compute and memory into single complex and expensive packages. However, there is growing uncertainty about the scalability of individual GPUs and thus AI clusters, as state-of-the-art GPUs are already displaying packaging, yield, and cooling limitations. We propose to rethink the design and scaling of AI clusters through efficiently-connected large clusters of Lite-GPUs, GPUs with single, small dies and a fraction of the capabilities of larger GPUs. We think recent advances in co-packaged optics can be key in overcoming the communication challenges of distributing AI workloads onto more Lite-GPUs. In this paper, we present the key benefits of Lite-GPUs on manufacturing cost, blast radius, yield, and power efficiency; and discuss systems opportunities and challenges around resource, workload, memory, and network management.

Optimal transportation of raw material from suppliers to customers is an issue arising in logistics that is addressed here with a continuous model relying on optimal transport theory. A physics informed neuralnetwork method is advocated here for the solution of the corresponding generalized Monge-Amp`ere equation. Convex neural networks are advocated to enforce the convexity of the solution to the Monge-Amp\`ere equation and obtain a suitable approximation of the optimal transport map. A particular focus is set on the enforcement of transport boundary conditions in the loss function. Numerical experiments illustrate the solution to the optimal transport problem in several configurations, and sensitivity analyses are performed.

Anatomical landmark localization in 2D/3D images is a critical task in medical imaging. Although many general-purpose tools exist for landmark localization in classical computer vision tasks, such as pose estimation, they lack the specialized features and modularity necessary for anatomical landmark localization applications in the medical domain. Therefore, we introduce landmarker, a Python package built on PyTorch. The package provides a comprehensive, flexible toolkit for developing and evaluating landmark localization algorithms, supporting a range of methodologies, including static and adaptive heatmap regression. landmarker enhances the accuracy of landmark identification, streamlines research and development processes, and supports various image formats and preprocessing pipelines. Its modular design allows users to customize and extend the toolkit for specific datasets and applications, accelerating innovation in medical imaging. landmarker addresses a critical need for precision and customization in landmark localization tasks not adequately met by existing general-purpose pose estimation tools.

Stopword removal is a critical stage in many Machine Learning methods but often receives little consideration, it interferes with the model visualizations and disrupts user confidence. Inappropriately chosen or hastily omitted stopwords not only lead to suboptimal performance but also significantly affect the quality of models, thus reducing the willingness of practitioners and stakeholders to rely on the output visualizations. This paper proposes a novel extraction method that provides a corpus-specific probabilistic estimation of stopword likelihood and an interactive visualization system to support their analysis. We evaluated our approach and interface using real-world data, a commonly used Machine Learning method (Topic Modelling), and a comprehensive qualitative experiment probing user confidence. The results of our work show that our system increases user confidence in the credibility of topic models by (1) returning reasonable probabilities, (2) generating an appropriate and representative extension of common stopword lists, and (3) providing an adjustable threshold for estimating and analyzing stopwords visually. Finally, we discuss insights, recommendations, and best practices to support practitioners while improving the output of Machine Learning methods and topic model visualizations with robust stopword analysis and removal.

Unmanned Aerial Vehicles (UAVs) are increasingly essential in various fields such as surveillance, reconnaissance, and telecommunications. This study aims to develop a learning algorithm for the path planning of UAV wireless communication relays, which can reduce storage requirements and accelerate Deep Reinforcement Learning (DRL) convergence. Assuming the system possesses terrain maps of the area and can estimate user locations using localization algorithms or direct GPS reporting, it can input these parameters into the learning algorithms to achieve optimized path planning performance. However, higher resolution terrain maps are necessary to extract topological information such as terrain height, object distances, and signal blockages. This requirement increases memory and storage demands on UAVs while also lengthening convergence times in DRL algorithms. Similarly, defining the telecommunication coverage map in UAV wireless communication relays using these terrain maps and user position estimations demands higher memory and storage utilization for the learning path planning algorithms. Our approach reduces path planning training time by applying a dimensionality reduction technique based on Principal Component Analysis (PCA), sample combination, Prioritized Experience Replay (PER), and the combination of Mean Squared Error (MSE) and Mean Absolute Error (MAE) loss calculations in the coverage map estimates, thereby enhancing a Twin Delayed Deep Deterministic Policy Gradient (TD3) algorithm. The proposed solution reduces the convergence episodes needed for basic training by approximately four times compared to the traditional TD3.

Multi-armed bandits (MAB) are commonly used in sequential online decision-making when the reward of each decision is an unknown random variable. In practice however, the typical goal of maximizing total reward may be less important than minimizing the total cost of the decisions taken, subject to a reward constraint. For example, we may seek to make decisions that have at least the reward of a reference ``default'' decision, with as low a cost as possible. This problem was recently introduced in the Multi-Armed Bandits with Cost Subsidy (MAB-CS) framework. MAB-CS is broadly applicable to problem domains where a primary metric (cost) is constrained by a secondary metric (reward), and the rewards are unknown. In our work, we address variants of MAB-CS including ones with reward constrained by the reward of a known reference arm or by the subsidized best reward. We introduce the Pairwise-Elimination (PE) algorithm for the known reference arm variant and generalize PE to PE-CS for the subsidized best reward variant. Our instance-dependent analysis of PE and PE-CS reveals that both algorithms have an order-wise logarithmic upper bound on Cost and Quality Regret, making our policies the first with such a guarantee. Moreover, by comparing our upper and lower bound results we establish that PE is order-optimal for all known reference arm problem instances. Finally, experiments are conducted using the MovieLens 25M and Goodreads datasets for both PE and PE-CS revealing the effectiveness of PE and the superior balance between performance and reliability offered by PE-CS compared to baselines from the literature.

We introduce PaSa, an advanced Paper Search agent powered by large language models. PaSa can autonomously make a series of decisions, including invoking search tools, reading papers, and selecting relevant references, to ultimately obtain comprehensive and accurate results for complex scholarly queries. We optimize PaSa using reinforcement learning with a synthetic dataset, AutoScholarQuery, which includes 35k fine-grained academic queries and corresponding papers sourced from top-tier AI conference publications. Additionally, we develop RealScholarQuery, a benchmark collecting real-world academic queries to assess PaSa performance in more realistic scenarios. Despite being trained on synthetic data, PaSa significantly outperforms existing baselines on RealScholarQuery, including Google, Google Scholar, Google with GPT-4 for paraphrased queries, chatGPT (search-enabled GPT-4o), GPT-o1, and PaSa-GPT-4o (PaSa implemented by prompting GPT-4o). Notably, PaSa-7B surpasses the best Google-based baseline, Google with GPT-4o, by 37.78% in recall@20 and 39.90% in recall@50. It also exceeds PaSa-GPT-4o by 30.36% in recall and 4.25% in precision. Model, datasets, and code are available at https://github.com/bytedance/pasa.