As large language models (LLMs) are increasingly deployed in real-world applications, ensuring the safety of their outputs during decoding has become a critical challenge.

Large Language Models exhibit logical inconsistency across multi-turn inference processes, undermining correctness in complex inferential tasks. Challenges arise from ensuring that outputs align with both factual correctness and human intent.

Oligonucleotide therapeutics offer great potential to address previously undruggable targets and enable personalized medicine. However, their progress is often hindered by insufficient safety and efficacy profiles. Predictive modeling and machine learning could significantly accelerate oligonucleotide drug discovery by identifying suboptimal compounds early on, but their application in this area lags behind other modalities. A key obstacle to the adoption of machine learning in the field is the scarcity of readily accessible and standardized datasets for model development, as data are often scattered across diverse experiments with inconsistent molecular representations. To overcome this challenge, we introduce OligoGym, a curated collection of standardized, machine learning-ready datasets encompassing various oligonucleotide therapeutic modalities and endpoints. We used OligoGym to benchmark diverse classical and deep learning methods, establishing performance baselines for each dataset across different featurization techniques, model configurations, and splitting strategies. Our work represents a crucial first step in creating a more unified framework for oligonucleotide therapeutic dataset generation and model training.

Graph Neural Networks (GNNs) have achieved great success but are often considered to be challenged by varying levels of homophily in graphs. Recent empirical studies have surprisingly shown that homophilic GNNs can perform well across datasets of different homophily levels with proper hyperparameter tuning, but the underlying theory and effective architectures remain unclear. To advance GNN universality across varying homophily, we theoretically revisit GNN message passing and uncover a novel smoothness-generalization dilemma, where increasing hops inevitably enhances smoothness at the cost of generalization. This dilemma hinders learning in high-order homophilic neighborhoods and all heterophilic ones, where generalization is critical due to complex neighborhood class distributions that are sensitive to shifts induced by noise or sparsity. To address this, we introduce the Inceptive Graph Neural Network (IGNN) built on three simple yet effective design principles, which alleviate the dilemma by enabling distinct hop-wise generalization alongside improved overall generalization with adaptive smoothness. Benchmarking against 30 baselines demonstrates IGNN's superiority and reveals notable universality in certain homophilic GNN variants. Our code and datasets are available at https://github.com/galogm/IGNN.

Semantic segmentation neural networks (SSNs) are increasingly essential in highstakes fields such as medical imaging, autonomous driving, and environmental monitoring, where robustness to input uncertainties and adversarial examples is crucial for ensuring safety and reliability. However, traditional probabilistic verification methods struggle to scale effectively with the size and depth of modern SSNs, especially when dealing with their high-dimensional, structured inputs/outputs. As the output dimension increases, these methods tend to become overly conservative, resulting in unnecessarily restrictive safety guarantees. In this work, we propose a probabilistic, data-driven verification algorithm that is architecture-agnostic and scalable, capable of handling the high-dimensional outputs of SSNs without introducing conservative and loose guarantees. We leverage efficient sampling-based reachability analysis to explore the space of possible outputs while maintaining computational feasibility.

Polyak-Ruppert averaging is a widely used technique to achieve the optimal asymptotic variance of stochastic approximation (SA) algorithms, yet its high-probability performance guarantees remain underexplored in general settings. In this paper, we present a general framework for establishing non-asymptotic concentration bounds for the error of averaged SA iterates. Our approach assumes access to individual concentration bounds for the unaveraged iterates and yields a sharp bound on the averaged iterates. We also construct an example, showing the tightness of our result up to constant multiplicative factors. As direct applications, we derive tight concentration bounds for contractive SA algorithms and for algorithms such as temporal difference learning and Q-learning with averaging, obtaining new bounds in settings where traditional analysis is challenging.

We introduce TOTO, a time series forecasting foundation model with 151 million parameters. TOTO uses a modern decoder-only architecture coupled with architectural innovations designed to account for specific challenges found in multivariate observability time series data. TOTO's pre-training corpus is a mixture of observability data, open datasets, and synthetic data, and is 4-10 larger than those of leading time series foundation models. Additionally, we introduce BOOM, a large-scale benchmark consisting of 350 million observations across 2,807 real-world time series. For both TOTO and BOOM, we source observability data exclusively from Datadog's own telemetry and internal observability metrics. Extensive evaluations demonstrate that TOTO achieves state-of-the-art performance on both BOOM and on established general purpose time series forecasting benchmarks.

Large Language Model (LLM)-based multi-agent systems show promise for automating real-world tasks but struggle to transfer across domains due to their domain-specific nature. Current approaches face two critical shortcomings: they require complete architectural redesign and full retraining of all components when applied to new domains. We introduce WORKFORCE, a hierarchical multi-agent framework that decouples strategic planning from specialized execution through a modular architecture comprising: (i) a domain-agnostic Planner for task decomposition, (ii) a Coordinator for subtask management, and (iii) specialized Workers with domain-specific tool-calling capabilities.

In recent years, nonlinear dynamic system identification using artificial neural networks has garnered attention due to its broad potential applications across science and engineering. However, purely data-driven approaches often struggle with extrapolation and may yield physically implausible forecasts. Furthermore, the learned dynamics can exhibit instabilities, making it difficult to apply such models safely and robustly. This article introduces stable port-Hamiltonian neural networks, a machine learning architecture that incorporates physical biases of energy conservation and dissipation while ensuring global Lyapunov stability of the learned dynamics. Through illustrative and real-world examples, we demonstrate that these strong inductive biases facilitate robust learning of stable dynamics from sparse data, while avoiding instability and surpassing purely data-driven approaches in accuracy and physically meaningful generalization. Furthermore, the model's applicability and potential for data-driven surrogate modeling are showcased on multiphysics simulation data.

Quantifying uncertainty in deep regression models is important both for understanding the confidence of the model and for safe decision-making in high-risk domains. Existing approaches that yield prediction intervals overlook distributional information, neglecting the effect of multimodal or asymmetric distributions on decision-making.