new

Get trending papers in your email inbox!

Subscribe

Daily Papers

byAK and the research community

Oct 29

Delay-of-Gratification as a Multi-Agent Survival Micro-benchmark for Long-Horizon LLMs: Social Exposure, Personas, and Tool Use Budgets

Large language models (LLMs) are increasingly deployed as multi-turn agents that must sustain goals, use tools, and adapt to other agents over extended interactions. However, existing research lacks auditable, multi-turn, multi-factorial experiments that quantify LLM behavior under explicit constraints, with time-resolved statistics that reveal how behavior unfolds over long horizons. To address this gap, we develop a multi-agent micro-benchmark inspired by the Stanford marshmallow experiment: ReAct agents operate minute-by-minute with a "raise a question" tool under a per-step budget, while we factorially manipulate social context (broadcast vs. isolated), personas (age, hedonic drive), and metacognitive policy (mandatory vs. optional tool use). We analyze outcomes with Kaplan-Meier (KM) survival curves and discrete-time hazard models over a long risk horizon across 19,200 agent trajectories in 64 cells. Behavior shows a sharp early "eat" impulse, and only 75.9% of agents persist to the end. In a discrete-time hazard model, isolation reduces per-minute risk relative to broadcast, whereas a must-use self-questioning policy increases risk. On average, agents ask approx 7.12 questions and hit the per-step budget in approx 6% of minutes. Questioning declines faster under broadcast than isolation. Ablation experiments demonstrated that removing hedonic drive and/or persona age increases survival and completion, narrows the broadcast/isolated gap, but leaves the must vs. may ordering intact. The combined ablation (no hedonic + no persona age) yields the highest completion (approaching 1.0). These results establish delay-of-gratification as a compact, multi-turn interaction benchmark that captures social contagion and tool-use dynamics in LLM agents, providing a reproducible testbed and statistics for analyzing long-horizon, multi-agent behavior.

  • 3 authors
·
Aug 25

Modeling Inter-Dependence Between Time and Mark in Multivariate Temporal Point Processes

Temporal Point Processes (TPP) are probabilistic generative frameworks. They model discrete event sequences localized in continuous time. Generally, real-life events reveal descriptive information, known as marks. Marked TPPs model time and marks of the event together for practical relevance. Conditioned on past events, marked TPPs aim to learn the joint distribution of the time and the mark of the next event. For simplicity, conditionally independent TPP models assume time and marks are independent given event history. They factorize the conditional joint distribution of time and mark into the product of individual conditional distributions. This structural limitation in the design of TPP models hurt the predictive performance on entangled time and mark interactions. In this work, we model the conditional inter-dependence of time and mark to overcome the limitations of conditionally independent models. We construct a multivariate TPP conditioning the time distribution on the current event mark in addition to past events. Besides the conventional intensity-based models for conditional joint distribution, we also draw on flexible intensity-free TPP models from the literature. The proposed TPP models outperform conditionally independent and dependent models in standard prediction tasks. Our experimentation on various datasets with multiple evaluation metrics highlights the merit of the proposed approach.

  • 4 authors
·
Oct 27, 2022

A Flexible Parametric Modelling Framework for Survival Analysis

We introduce a general, flexible, parametric survival modelling framework which encompasses key shapes of hazard function (constant, increasing, decreasing, up-then-down, down-then-up), various common survival distributions (log-logistic, Burr type XII, Weibull, Gompertz), and includes defective distributions (i.e., cure models). This generality is achieved using four basic distributional parameters: two scale-type parameters and two shape parameters. Generalising to covariate dependence, the scale-type regression components correspond to accelerated failure time (AFT) and proportional hazards (PH) models. Therefore, this general formulation unifies the most popular survival models which allows us to consider the practical value of possible modelling choices for survival data. Furthermore, in line with our proposed flexible baseline distribution, we advocate the use of multi-parameter regression in which more than one distributional parameter depends on covariates - rather than the usual convention of having a single covariate-dependent (scale) parameter. While many choices are available, we suggest introducing covariates through just one or other of the two scale parameters, which covers AFT and PH models, in combination with a `power' shape parameter, which allows for more complex non-AFT/non-PH effects, while the other shape parameter remains covariate-independent, and handles automatic selection of the baseline distribution. We explore inferential issues in simulations, both with and without a covariate, with particular focus on evidence concerning the need, or otherwise, to include both AFT and PH parameters. We illustrate the efficacy of our modelling framework by investigating differences between treatment groups using data from a lung cancer study and a melanoma study. Censoring is accommodated throughout.

  • 3 authors
·
Jan 10, 2019

Restarted Bayesian Online Change-point Detection for Non-Stationary Markov Decision Processes

We consider the problem of learning in a non-stationary reinforcement learning (RL) environment, where the setting can be fully described by a piecewise stationary discrete-time Markov decision process (MDP). We introduce a variant of the Restarted Bayesian Online Change-Point Detection algorithm (R-BOCPD) that operates on input streams originating from the more general multinomial distribution and provides near-optimal theoretical guarantees in terms of false-alarm rate and detection delay. Based on this, we propose an improved version of the UCRL2 algorithm for MDPs with state transition kernel sampled from a multinomial distribution, which we call R-BOCPD-UCRL2. We perform a finite-time performance analysis and show that R-BOCPD-UCRL2 enjoys a favorable regret bound of Oleft(D O A T K_T logleft (frac{T{delta} right) + K_T log frac{K_T{delta}}{minlimits_ell : KLleft( {theta^{(ell+1)}}midmathbf{theta^{(ell)}}right)}}right), where D is the largest MDP diameter from the set of MDPs defining the piecewise stationary MDP setting, O is the finite number of states (constant over all changes), A is the finite number of actions (constant over all changes), K_T is the number of change points up to horizon T, and theta^{(ell)} is the transition kernel during the interval [c_ell, c_{ell+1}), which we assume to be multinomially distributed over the set of states O. Interestingly, the performance bound does not directly scale with the variation in MDP state transition distributions and rewards, ie. can also model abrupt changes. In practice, R-BOCPD-UCRL2 outperforms the state-of-the-art in a variety of scenarios in synthetic environments. We provide a detailed experimental setup along with a code repository (upon publication) that can be used to easily reproduce our experiments.

  • 3 authors
·
Apr 1, 2023

Cost-effectiveness analysis for therapy sequence in advanced cancer: A microsimulation approach with application to metastatic prostate cancer

Purpose. Patients with advanced cancer may undergo multiple lines of treatment, switching therapies as their disease progresses. Motivated by a study of metastatic prostate cancer, we develop a microsimulation framework to study therapy sequence. Methods. We propose a discrete-time state transition model to study two lines of anti-cancer therapy. Based on digitized published progression-free survival (PFS) and overall survival (OS) curves, we infer event types (progression or death), and estimate transition probabilities using cumulative incidence functions with competing risks. Our model incorporates within-patient dependence over time, such that response to first-line therapy informs subsequent event probabilities. Parameters governing the degree of within-patient dependence can be used to calibrate the model-based results to those of a target trial. We demonstrate these methods in a study of two therapy sequences for metastatic prostate cancer, where Docetaxel (DCT) and Abiraterone Acetate (AA) are both appropriate for use in either first or second line treatment. We assess costs, Quality-Adjusted Life Years (QALYs) and Incremental Cost Effectiveness Ratio (ICER) for two treatment strategies: DCT then AA vs AA then DCT. Results. Using digitized survival curves from relevant clinical trials, we identified 8.6-13.9% of PFS times that should be categorized as deaths, allowing for estimation of cumulative incidence functions. Models assuming within-patient independence overestimated OS time, corrected with our calibration approach. Correction resulted in meaningful changes in the difference in QALYs between treatment strategies (0.07 vs 0.15) and the ICER (-\76,836/QALY vs -21,030/QALY). Conclusions. Microsimulation models can be successfully used to study cost-effectiveness of therapy sequences, taking care to account correctly for within-patient dependence.

  • 5 authors
·
Oct 10, 2022

How Simple Models Can Reproduce Multiple Epidemic Waves: Peak Topology, Minimal Dynamic Complexity, and Inference for Time-Varying Transmission

Multiple epidemic waves are often taken as evidence that simple compartmental models are structurally inadequate. Yet the key question is not whether a simple model can reproduce multiple peaks, but how much time-varying structure is minimally required to preserve observed epidemic-wave patterns and what can legitimately be inferred from such a representation. Using the susceptible-infectious-removed (SIR) model, we develop a framework for peak-preserving dynamic parsimony linking dynamical systems, inverse problems, statistical inference, and infectious-disease modeling. We establish exact multi-wave representability under time-varying transmission, characterize conditions for epidemic peaks and resurgence, and show the incidence-only non-identifiability of time-varying transmission and removal rates. Our main methodological contribution is minimal peak-preserving complexity (MPPC): the smallest dimension of a positive time-varying transmission function whose posterior-predictive trajectories preserve salient features, including peak count, timing, height, trough depth, and whole-curve agreement. We estimate MPPC using peak-aware approximate Bayesian computation and evaluate it through six reproducible stress tests, a Philippine COVID-19 reported-case proof of concept, and short-term future-knot projection. Across diverse data-generating mechanisms, low-dimensional time-varying SIR models can preserve aggregate epidemic-wave topology with modest dynamic complexity. However, accurate trajectory compression does not imply recovery of the underlying mechanism or reliable long-term counterfactual prediction. The framework therefore separates four often-conflated questions: representability, minimal dynamic complexity, mechanistic identifiability, and projection validity, providing a basis for parsimonious modeling of complex epidemic trajectories.

  • 1 authors
·
Oct 3

Cluster on the Subject, Not the Record: Confidence Intervals and Simultaneous Bands for Additive-Hazards Sequential Trial Emulation

Sequential trial emulation (STE) estimates the effect of a sustained treatment by stacking nested emulated trials with inverse-probability weighting. Additive-hazards STE estimators of the marginal risk difference recommend the nonparametric bootstrap without evaluating its coverage. Using a correctly-specifiable mechanism (up to a small, disclosed residual), we compare analytic and bootstrap standard errors for both estimands. Exploiting the closed-form linearity of the additive-hazards estimating equation, we derive the influence functions and prove the default row-level robust variance inconsistent for the marginal risk-difference curve, and show the same failure empirically for the constant hazard difference: the row-level variance omits a within-subject cross-trial covariance that is positive under a sign condition we verify across our mechanisms, and is anticonservative at every horizon except the first - only there, where the covariance is zero, is the row-level standard error unimpaired. The subject-clustered variance and multiplier bootstrap are consistent for the fixed-weight linearisation and support simultaneous confidence bands, whose measured coverage is 0.88. Across our simulations the model-based and row-level robust intervals are anticonservative and worsen with sample size, coverage falling to 0.71 at n=5000; clustering leaves the constant-hazard-difference coverage near 0.86 at n=5000, and the multiplier bootstrap leaves the risk-difference-curve coverage near 0.90 (0.86 at the longest horizon). The STE constant hazard difference is a design-weighted summary of a time-varying effect, dependent on the trial structure. We illustrate on the Stanford heart transplant data and provide them in the steCI R package.

  • 1 authors
·
Aug 1

Evaluation of Multi-Turn Consistency in LLM Agents: Survival Analysis and Failure-Rationale Taxonomy

Large language model (LLM) agents may perform well on isolated tasks yet drift into inconsistency over extended interaction. We evaluate temporal consistency in a controlled 20-step multi-agent setting inspired by delayed-gratification studies. At each step, an agent chooses between continuing to delay a reward or claiming it immediately (terminating the episode). Across a full-factorial manipulation of social visibility (private vs public), persona stressors, and deliberation policy, we run 84,540 trajectories spanning 8 model families. Treating the first reward-claim as a time-to-event outcome, we estimate Kaplan-Meier survival curves and fit discrete-time hazard regression to quantify how experimental factors shift failure risk over time. Then, to analyze rationales and language patterns associated with failure, we build a seven-category taxonomy from 13,780 deliberation traces from agents who choose to terminate the episode, using an LLM-assisted labeling paired with human audit (κ=0.83). Rationale profiles change systematically with time and context: early failures are more impulse-driven, later failures more fatigue- and cost-benefit-framed, while public settings increase norm-oriented justifications. We also find a deliberation-inconsistency association: among failures, longer deliberation correlates with higher rates of intra-rationale contradiction (simultaneous pro-delay and pro-claim statements), challenging the assumption that more reasoning text implies greater consistency. Together, the survival and rationale analyses reveal distinct temporal reliability regimes and model-specific "failure fingerprints", offering an evaluation lens for diagnosing inconsistency in multi-turn agent behavior.

  • 3 authors
·
Aug 25

INFO-SEDD: Continuous Time Markov Chains as Scalable Information Metrics Estimators

Information-theoretic quantities play a crucial role in understanding non-linear relationships between random variables and are widely used across scientific disciplines. However, estimating these quantities remains an open problem, particularly in the case of high-dimensional discrete distributions. Current approaches typically rely on embedding discrete data into a continuous space and applying neural estimators originally designed for continuous distributions, a process that may not fully capture the discrete nature of the underlying data. We consider Continuous-Time Markov Chains (CTMCs), stochastic processes on discrete state-spaces which have gained popularity due to their generative modeling applications. In this work, we introduce INFO-SEDD, a novel method for estimating information-theoretic quantities of discrete data, including mutual information and entropy. Our approach requires the training of a single parametric model, offering significant computational and memory advantages. Additionally, it seamlessly integrates with pretrained networks, allowing for efficient reuse of pretrained generative models. To evaluate our approach, we construct a challenging synthetic benchmark. Our experiments demonstrate that INFO-SEDD is robust and outperforms neural competitors that rely on embedding techniques. Moreover, we validate our method on a real-world task: estimating the entropy of an Ising model. Overall, INFO-SEDD outperforms competing methods and shows scalability to high-dimensional scenarios, paving the way for new applications where estimating MI between discrete distribution is the focus. The promising results in this complex, high-dimensional scenario highlight INFO-SEDD as a powerful new estimator in the toolkit for information-theoretical analysis.

  • 3 authors
·
Feb 26, 2025

Estimating Mutual Information between Time Series and Temporal Event Sequences Across Diverse Analysis Tasks

Pairwise dependence measures such as correlation and causality are fundamental to temporal data mining, yet there is still no principled and robust way to quantify dependence between heterogeneous data types, especially between continuous time series and discrete temporal event sequences. Existing approaches rely on ad hoc transformations or mutual-information estimators that are highly sensitive to quantization, repeated values, and event redundancy, leading to biased or unstable results in practice. We propose a nonparametric mutual information estimator that directly measures the dependence between time series and event sequences without data transformation, learning, or ad hoc discretization. Our method models the continuous-discrete duality of real-world time series to handle quantization and repeated-value artifacts and introduces a latent event clustering strategy to mitigate bias from event co-occurrence and redundancy. Together, these yield a robust and unified framework that bridges discrete and continuous mutual information. We evaluate the proposed estimator on four representative tasks: discrete-continuous time-delayed mutual information for causality analysis, global and local temporal repetition discovery, discrete covariate selection for time series forecasting, and continuous feature selection for classification. Experiments on synthetic and real-world datasets show consistent improvements over existing methods in accuracy, robustness, and interpretability, positioning our approach as a general-purpose dependence operator for heterogeneous temporal data, similar to Pearson correlation for homogeneous time series. Code available at: https://github.com/HaojiHu/Multimodal-Temporal-Data-Quantification

  • 7 authors
·
Jun 13

Avoiding tipping points in fisheries management through Gaussian Process Dynamic Programming

Model uncertainty and limited data are fundamental challenges to robust management of human intervention in a natural system. These challenges are acutely highlighted by concerns that many ecological systems may contain tipping points, such as Allee population sizes. Before a collapse, we do not know where the tipping points lie, if they exist at all. Hence, we know neither a complete model of the system dynamics nor do we have access to data in some large region of state-space where such a tipping point might exist. We illustrate how a Bayesian Non-Parametric (BNP) approach using a Gaussian Process (GP) prior provides a flexible representation of this inherent uncertainty. We embed GPs in a Stochastic Dynamic Programming (SDP) framework in order to make robust management predictions with both model uncertainty and limited data. We use simulations to evaluate this approach as compared with the standard approach of using model selection to choose from a set of candidate models. We find that model selection erroneously favors models without tipping points -- leading to harvest policies that guarantee extinction. The GPDP performs nearly as well as the true model and significantly outperforms standard approaches. We illustrate this using examples of simulated single-species dynamics, where the standard model selection approach should be most effective, and find that it still fails to account for uncertainty appropriately and leads to population crashes, while management based on the GPDP does not, since it does not underestimate the uncertainty outside of the observed data.

  • 3 authors
·
Dec 27, 2014

Efficient Variance-reduced Estimation from Generative EHR Models: The SCOPE and REACH Estimators

Generative models trained using self-supervision of tokenized electronic health record (EHR) timelines show promise for clinical outcome prediction. This is typically done using Monte Carlo simulation for future patient trajectories. However, existing approaches suffer from three key limitations: sparse estimate distributions that poorly differentiate patient risk levels, extreme computational costs, and high sampling variance. We propose two new estimators: the Sum of Conditional Outcome Probability Estimator (SCOPE) and Risk Estimation from Anticipated Conditional Hazards (REACH), that leverage next-token probability distributions discarded by standard Monte Carlo. We prove both estimators are unbiased and that REACH guarantees variance reduction over Monte Carlo sampling for any model and outcome. Empirically, on hospital mortality prediction in MIMIC-IV using the ETHOS-ARES framework, SCOPE and REACH match 100-sample Monte Carlo performance using only 10-11 samples (95% CI: [9,11]), representing a ~10x reduction in inference cost without degrading calibration. For ICU admission prediction, efficiency gains are more modest (~1.2x), which we attribute to the outcome's lower "spontaneity," a property we characterize theoretically and empirically. These methods substantially improve the feasibility of deploying generative EHR models in resource-constrained clinical settings.

  • 6 authors
·
Feb 2

Epicasting: An Ensemble Wavelet Neural Network (EWNet) for Forecasting Epidemics

Infectious diseases remain among the top contributors to human illness and death worldwide, among which many diseases produce epidemic waves of infection. The unavailability of specific drugs and ready-to-use vaccines to prevent most of these epidemics makes the situation worse. These force public health officials and policymakers to rely on early warning systems generated by reliable and accurate forecasts of epidemics. Accurate forecasts of epidemics can assist stakeholders in tailoring countermeasures, such as vaccination campaigns, staff scheduling, and resource allocation, to the situation at hand, which could translate to reductions in the impact of a disease. Unfortunately, most of these past epidemics exhibit nonlinear and non-stationary characteristics due to their spreading fluctuations based on seasonal-dependent variability and the nature of these epidemics. We analyse a wide variety of epidemic time series datasets using a maximal overlap discrete wavelet transform (MODWT) based autoregressive neural network and call it EWNet model. MODWT techniques effectively characterize non-stationary behavior and seasonal dependencies in the epidemic time series and improve the nonlinear forecasting scheme of the autoregressive neural network in the proposed ensemble wavelet network framework. From a nonlinear time series viewpoint, we explore the asymptotic stationarity of the proposed EWNet model to show the asymptotic behavior of the associated Markov Chain. We also theoretically investigate the effect of learning stability and the choice of hidden neurons in the proposal. From a practical perspective, we compare our proposed EWNet framework with several statistical, machine learning, and deep learning models. Experimental results show that the proposed EWNet is highly competitive compared to the state-of-the-art epidemic forecasting methods.

  • 4 authors
·
Jun 21, 2022

SHARP: Social Harm Analysis via Risk Profiles for Measuring Inequities in Large Language Models

Large language models (LLMs) are increasingly deployed in high-stakes domains, where rare but severe failures can result in irreversible harm. However, prevailing evaluation benchmarks often reduce complex social risk to mean-centered scalar scores, thereby obscuring distributional structure, cross-dimensional interactions, and worst-case behavior. This paper introduces Social Harm Analysis via Risk Profiles (SHARP), a framework for multidimensional, distribution-aware evaluation of social harm. SHARP models harm as a multivariate random variable and integrates explicit decomposition into bias, fairness, ethics, and epistemic reliability with a union-of-failures aggregation reparameterized as additive cumulative log-risk. The framework further employs risk-sensitive distributional statistics, with Conditional Value at Risk (CVaR95) as a primary metric, to characterize worst-case model behavior. Application of SHARP to eleven frontier LLMs, evaluated on a fixed corpus of n=901 socially sensitive prompts, reveals that models with similar average risk can exhibit more than twofold differences in tail exposure and volatility. Across models, dimension-wise marginal tail behavior varies systematically across harm dimensions, with bias exhibiting the strongest tail severities, epistemic and fairness risks occupying intermediate regimes, and ethical misalignment consistently lower; together, these patterns reveal heterogeneous, model-dependent failure structures that scalar benchmarks conflate. These findings indicate that responsible evaluation and governance of LLMs require moving beyond scalar averages toward multidimensional, tail-sensitive risk profiling.

  • 3 authors
·
Jan 28 2

RULSurv: A probabilistic survival-based method for early censoring-aware prediction of remaining useful life in ball bearings

Predicting the remaining useful life (RUL) of ball bearings is an active area of research, where novel machine learning techniques are continuously being applied to predict degradation trends and anticipate failures before they occur. However, few studies have explicitly addressed the challenge of handling censored data, where information about a specific event (\eg mechanical failure) is incomplete or only partially observed. To address this issue, we introduce a novel and flexible method for early fault detection using Kullback-Leibler (KL) divergence and RUL estimation using survival analysis that naturally supports censored data. We demonstrate our approach in the XJTU-SY dataset using a 5-fold cross-validation strategy across three different operating conditions. When predicting the time to failure for bearings under the highest load (C1, 12.0 kN and 2100 RPM) with 25% random censoring, our approach achieves a mean absolute error (MAE) of 14.7 minutes (95% CI = 13.6-15.8) using a linear CoxPH model, and an MAE of 12.6 minutes (95% CI = 11.8-13.4) using a nonlinear Random Survival Forests model, compared to an MAE of 18.5 minutes (95% CI = 17.4-19.6) using a linear LASSO model that does not support censoring. Moreover, our approach achieves a mean cumulative relative accuracy (CRA) of 0.7586 over 5 bearings under the highest load, which improves over several state-of-the-art baselines. Our work highlights the importance of considering censored data as part of the model design when building predictive models for early fault detection and RUL estimation.

  • 5 authors
·
May 2, 2024

Inference on counterfactual distributions using martingale posteriors

Causal inference is often focused on average effects, which can hide important aspects of the effect distributions. Here we consider the entire posterior effects distribution by estimating full counterfactual outcome distributions. We propose a methodology for inference on counterfactual distributions which builds upon the martingale posterior framework of Fong et al. (2023). This provides a highly flexible approach to estimating densities, distribution functions, and derived quantities such as quantiles, which coherently quantifies the epistemic uncertainty on any target estimand of interest. As the predictive recursions are based on an underlying nonparametric model (a Dirichlet process mixture model), our method naturally inherits robustness with respect to restrictive parametric assumptions. In addition, implementation of our method is typically very fast. This approach can be applied to marginal or conditional counterfactual distributions and is easily extended to an instrumental variables setup. Using the concept of almost conditionally identically distributed random variables, we prove convergence of the martingale posterior inference on the counterfactual outcome distributions for the causal models considered in the paper. We illustrate our approach on both simulated and real data. Using the latter, we investigate the effect of zinc lozenges on common cold duration, the impact of vitamin A supplementation on children's survival rates with one-sided non-compliance (analysed in Imbens and Rubin, 1997a) and the effect of job training (LaLonde, 1986).

  • 2 authors
·
Jul 26

Longitudinal causal inference under informative missingness using the self-censoring model

Longitudinal observational data are often subject to informative missingness. For example, in healthcare research using electronic health records, covariates and outcomes are measured only when patients interact with the healthcare system. Whether these data are observed usually depends on the unobserved variable values themselves, introducing a common form of data missing not at random. We develop identification and estimation methods for the effects of longitudinal modified treatment policies under a self-censoring model which explicitly models this dependence. We consider effects of treatments that can be modified only at measurement times (e.g., interactions with the heathcare system). We study two settings: one in which the observed history suffices for treatment confounding control, and another in which confounder control requires covariate values that were not measured at missed visits. In both settings, we combine longitudinal causal identification with shadow-variable conditional moment restrictions to obtain recursive identification formulas for the counterfactual outcome mean. We derive gradients of the pathwise derivatives and second-order remainder expansions, and use these results to construct estimators that accommodate machine learning for nuisance-function estimation. Under suitable product-rate conditions and cross-fitting, the estimators are asymptotically linear and permit root-n inference, including simultaneous inference across outcome times. We also describe conditional-moment learning and ensemble approaches for estimating the nuisance functions required by our approach, together with a pool-and-smooth strategy that borrows information across sparsely measured outcomes.

  • 1 authors
·
Oct 5

SafetyDrift: Predicting When AI Agents Cross the Line Before They Actually Do

When an LLM agent reads a confidential file, then writes a summary, then emails it externally, no single step is unsafe, but the sequence is a data leak. We call this safety drift: individually safe actions compounding into violations. Prior work has measured this problem; we predict it. SafetyDrift models agent safety trajectories as absorbing Markov chains, computing the probability that a trajectory will reach a violation within a given number of steps via closed form absorption analysis. A consequence of the monotonic state design is that every agent will eventually violate safety if left unsupervised (absorption probability 1.0 from all states), making the practical question not if but when, and motivating our focus on finite horizon prediction. Across 357 traces spanning 40 realistic tasks in four categories, we discover that "points of no return" are sharply task dependent: in communication tasks, agents that reach even a mild risk state have an 85% chance of violating safety within five steps, while in technical tasks the probability stays below 5% from any state. A lightweight monitor built on these models detects 94.7% of violations with 3.7 steps of advance warning at negligible computational cost, outperforming both keyword matching (44.7% detection, 55.9% false positive rate) and per step LLM judges (52.6% detection, 38.2% false positive rate) while running over 60,000x faster.

  • 2 authors
·
Mar 27

EarthquakeNPP: A Benchmark for Earthquake Forecasting with Neural Point Processes

For decades, classical point process models, such as the epidemic-type aftershock sequence (ETAS) model, have been widely used for forecasting the event times and locations of earthquakes. Recent advances have led to Neural Point Processes (NPPs), which promise greater flexibility and improvements over such classical models. However, the currently-used benchmark for NPPs does not represent an up-to-date challenge in the seismological community, since it contains data leakage and omits the largest earthquake sequence from the region. Additionally, initial earthquake forecasting benchmarks fail to compare NPPs with state-of-the-art forecasting models commonly used in seismology. To address these gaps, we introduce EarthquakeNPP: a benchmarking platform that curates and standardizes existing public resources: globally available earthquake catalogs, the ETAS model, and evaluation protocols from the seismology community. The datasets cover a range of small to large target regions within California, dating from 1971 to 2021, and include different methodologies for dataset generation. Benchmarking experiments, using both log-likelihood and generative evaluation metrics widely recognised in seismology, show that none of the five NPPs tested outperform ETAS. These findings suggest that current NPP implementations are not yet suitable for practical earthquake forecasting. Nonetheless, EarthquakeNPP provides a platform to foster future collaboration between the seismology and machine learning communities.

  • 3 authors
·
Sep 27, 2024

Urban Spatio-Temporal Foundation Models for Climate-Resilient Housing: Scaling Diffusion Transformers for Disaster Risk Prediction

Climate hazards increasingly disrupt urban transportation and emergency-response operations by damaging housing stock, degrading infrastructure, and reducing network accessibility. This paper presents Skjold-DiT, a diffusion-transformer framework that integrates heterogeneous spatio-temporal urban data to forecast building-level climate-risk indicators while explicitly incorporating transportation-network structure and accessibility signals relevant to intelligent vehicles (e.g., emergency reachability and evacuation-route constraints). Concretely, Skjold-DiT enables hazard-conditioned routing constraints by producing calibrated, uncertainty-aware accessibility layers (reachability, travel-time inflation, and route redundancy) that can be consumed by intelligent-vehicle routing and emergency dispatch systems. Skjold-DiT combines: (1) Fjell-Prompt, a prompt-based conditioning interface designed to support cross-city transfer; (2) Norrland-Fusion, a cross-modal attention mechanism unifying hazard maps/imagery, building attributes, demographics, and transportation infrastructure into a shared latent representation; and (3) Valkyrie-Forecast, a counterfactual simulator for generating probabilistic risk trajectories under intervention prompts. We introduce the Baltic-Caspian Urban Resilience (BCUR) dataset with 847,392 building-level observations across six cities, including multi-hazard annotations (e.g., flood and heat indicators) and transportation accessibility features. Experiments evaluate prediction quality, cross-city generalization, calibration, and downstream transportation-relevant outcomes, including reachability and hazard-conditioned travel times under counterfactual interventions.

  • 3 authors
·
Feb 5 2

Structural and Convergence Analysis of Discrete-Time Denoising Diffusion Probabilistic Models

This paper studies the original discrete-time denoising diffusion probabilistic model (DDPM) from a probabilistic point of view. We present three main theoretical results. First, we show that the time-dependent score function associated with the forward diffusion process admits a characterization as the backward component of a forward--backward stochastic differential equation (FBSDE). This result provides a structural description of the score function and clarifies how score estimation errors propagate along the reverse-time dynamics. As a by-product, we also obtain a system of semilinear parabolic PDEs for the score function. Second, we use tools from Schrödinger's problem to relate distributional errors arising in reverse time to corresponding errors in forward time. This approach allows us to control the reverse-time sampling error in a systematic way. Third, combining these results, we derive an explicit upper bound for the total variation distance between the sampling distribution of the discrete-time DDPM algorithm and the target data distribution under general finite noise schedules. The resulting bound separates the contributions of the learning error and the time discretization error. Our analysis highlights the intrinsic probabilistic structure underlying discrete-time DDPMs and provides a clearer understanding of the sources of error in their sampling procedure.

  • 1 authors
·
Jan 9

A Benchmark Time Series Dataset for Semiconductor Fabrication Manufacturing Constructed using Component-based Discrete-Event Simulation Models

Advancements in high-computing devices increase the necessity for improved and new understanding and development of smart manufacturing factories. Discrete-event models with simulators have been shown to be critical to architect, designing, building, and operating the manufacturing of semiconductor chips. The diffusion, implantation, and lithography machines have intricate processes due to their feedforward and feedback connectivity. The dataset collected from simulations of the factory models holds the promise of generating valuable machine-learning models. As surrogate data-based models, their executions are highly efficient compared to the physics-based counterpart models. For the development of surrogate models, it is beneficial to have publicly available benchmark simulation models that are grounded in factory models that have concise structures and accurate behaviors. Hence, in this research, a dataset is devised and constructed based on a benchmark model of an Intel semiconductor fabrication factory. The model is formalized using the Parallel Discrete-Event System Specification and executed using the DEVS-Suite simulator. The time series dataset is constructed using discrete-event time trajectories. This dataset is further analyzed and used to develop baseline univariate and multivariate machine learning models. The dataset can also be utilized in the machine learning community for behavioral analysis based on formalized and scalable component-based discrete-event models and simulations.

  • 4 authors
·
Aug 17, 2024

Efficient Prediction of Pass@k Scaling in Large Language Models

Assessing the capabilities and risks of frontier AI systems is a critical area of research, and recent work has shown that repeated sampling from models can dramatically increase both. For instance, repeated sampling has been shown to increase their capabilities, such as solving difficult math and coding problems, but it has also been shown to increase their potential for harm, such as being jailbroken. Such results raise a crucial question for both capability and safety forecasting: how can one accurately predict a model's behavior when scaled to a massive number of attempts, given a vastly smaller sampling budget? This question is directly relevant to model providers, who serve hundreds of millions of users daily, and to governmental regulators, who seek to prevent harms. To answer this questions, we make three contributions. First, we find that standard methods for fitting these laws suffer from statistical shortcomings that hinder predictive accuracy, especially in data-limited scenarios. Second, we remedy these shortcomings by introducing a robust estimation framework, which uses a beta-binomial distribution to generate more accurate predictions from limited data. Third, we propose a dynamic sampling strategy that allocates a greater budget to harder problems. Combined, these innovations enable more reliable prediction of rare risks and capabilities at a fraction of the computational cost.

  • 7 authors
·
Oct 5, 2025

EasyTPP: Towards Open Benchmarking Temporal Point Processes

Continuous-time event sequences play a vital role in real-world domains such as healthcare, finance, online shopping, social networks, and so on. To model such data, temporal point processes (TPPs) have emerged as the most natural and competitive models, making a significant impact in both academic and application communities. Despite the emergence of many powerful models in recent years, there hasn't been a central benchmark for these models and future research endeavors. This lack of standardization impedes researchers and practitioners from comparing methods and reproducing results, potentially slowing down progress in this field. In this paper, we present EasyTPP, the first central repository of research assets (e.g., data, models, evaluation programs, documentations) in the area of event sequence modeling. Our EasyTPP makes several unique contributions to this area: a unified interface of using existing datasets and adding new datasets; a wide range of evaluation programs that are easy to use and extend as well as facilitate reproducible research; implementations of popular neural TPPs, together with a rich library of modules by composing which one could quickly build complex models. All the data and implementation can be found at https://github.com/ant-research/EasyTemporalPointProcess. We will actively maintain this benchmark and welcome contributions from other researchers and practitioners. Our benchmark will help promote reproducible research in this field, thus accelerating research progress as well as making more significant real-world impacts.

  • 12 authors
·
Jul 16, 2023

Predicting integers from continuous parameters

We study the problem of predicting numeric labels that are constrained to the integers or to a subrange of the integers. For example, the number of up-votes on social media posts, or the number of bicycles available at a public rental station. While it is possible to model these as continuous values, and to apply traditional regression, this approach changes the underlying distribution on the labels from discrete to continuous. Discrete distributions have certain benefits, which leads us to the question whether such integer labels can be modeled directly by a discrete distribution, whose parameters are predicted from the features of a given instance. Moreover, we focus on the use case of output distributions of neural networks, which adds the requirement that the parameters of the distribution be continuous so that backpropagation and gradient descent may be used to learn the weights of the network. We investigate several options for such distributions, some existing and some novel, and test them on a range of tasks, including tabular learning, sequential prediction and image generation. We find that overall the best performance comes from two distributions: Bitwise, which represents the target integer in bits and places a Bernoulli distribution on each, and a discrete analogue of the Laplace distribution, which uses a distribution with exponentially decaying tails around a continuous mean.

Autoregressive Hidden Markov Models with partial knowledge on latent space applied to aero-engines prognostics

[This paper was initially published in PHME conference in 2016, selected for further publication in International Journal of Prognostics and Health Management.] This paper describes an Autoregressive Partially-hidden Markov model (ARPHMM) for fault detection and prognostics of equipments based on sensors' data. It is a particular dynamic Bayesian network that allows to represent the dynamics of a system by means of a Hidden Markov Model (HMM) and an autoregressive (AR) process. The Markov chain assumes that the system is switching back and forth between internal states while the AR process ensures a temporal coherence on sensor measurements. A sound learning procedure of standard ARHMM based on maximum likelihood allows to iteratively estimate all parameters simultaneously. This paper suggests a modification of the learning procedure considering that one may have prior knowledge about the structure which becomes partially hidden. The integration of the prior is based on the Theory of Weighted Distributions which is compatible with the Expectation-Maximization algorithm in the sense that the convergence properties are still satisfied. We show how to apply this model to estimate the remaining useful life based on health indicators. The autoregressive parameters can indeed be used for prediction while the latent structure can be used to get information about the degradation level. The interest of the proposed method for prognostics and health assessment is demonstrated on CMAPSS datasets.

  • 4 authors
·
May 1, 2021

Pre-training Epidemic Time Series Forecasters with Compartmental Prototypes

Accurate epidemic forecasting is crucial for outbreak preparedness, but existing data-driven models are often brittle. Typically trained on a single pathogen, they struggle with data scarcity during new outbreaks and fail under distribution shifts caused by viral evolution or interventions. However, decades of surveillance data and the design of various compartmental models from diverse diseases offer an untapped source of transferable knowledge. To leverage the collective lessons from history, we propose CAPE, the first open-source pre-trained model for epidemic forecasting. Unlike existing time series foundation models that overlook epidemiological challenges, CAPE models epidemic dynamics as mixtures of latent compartmental population states, termed compartmental prototypes. It models a flexible dictionary of compartment prototypes directly from a large collection of simulation data, enabling each outbreak to be expressed as a time-varying mixture that links observed infections to latent population states. To promote robust generalization, CAPE adopts the next-token-prediction paradigm during pre-training with lightweight epidemic-aware regularization that aligns the learned prototypes with epidemiological semantics. On a comprehensive benchmark spanning 17 diseases, CAPE significantly outperforms strong baselines with zero-shot forecasting. This work represents a principled step toward pre-trained epidemic models that are both transferable and epidemiologically grounded. We provide our code in: https://github.com/nuuuh/CAPE.

  • 5 authors
·
Feb 5, 2025

Your Absorbing Discrete Diffusion Secretly Models the Conditional Distributions of Clean Data

Discrete diffusion models with absorbing processes have shown promise in language modeling. The key quantities to be estimated are the ratios between the marginal probabilities of two transitive states at all timesteps, called the concrete score. In this paper, we reveal that the concrete score in absorbing diffusion can be expressed as conditional probabilities of clean data, multiplied by a time-dependent scalar in an analytic form. Motivated by this finding, we propose reparameterized absorbing discrete diffusion (RADD), a dedicated diffusion model without time-condition that characterizes the time-independent conditional probabilities. Besides its simplicity, RADD can reduce the number of function evaluations (NFEs) by caching the output of the time-independent network when the noisy sample remains unchanged in a sampling interval. Empirically, RADD is up to 3.5 times faster while achieving similar performance with the strongest baseline. Built upon the new perspective of conditional distributions, we further unify absorbing discrete diffusion and any-order autoregressive models (AO-ARMs), showing that the upper bound on the negative log-likelihood for the diffusion model can be interpreted as an expected negative log-likelihood for AO-ARMs. Further, our RADD models achieve SOTA performance among diffusion models on 5 zero-shot language modeling benchmarks (measured by perplexity) at the GPT-2 scale. Our code is available at https://github.com/ML-GSAI/RADD.

  • 7 authors
·
Jun 6, 2024

Effect Heterogeneity with Earth Observation in Randomized Controlled Trials: Exploring the Role of Data, Model, and Evaluation Metric Choice

Many social and environmental phenomena are associated with macroscopic changes in the built environment, captured by satellite imagery on a global scale and with daily temporal resolution. While widely used for prediction, these images and especially image sequences remain underutilized for causal inference, especially in the context of randomized controlled trials (RCTs), where causal identification is established by design. In this paper, we develop and compare a set of general tools for analyzing Conditional Average Treatment Effects (CATEs) from temporal satellite data that can be applied to any RCT where geographical identifiers are available. Through a simulation study, we analyze different modeling strategies for estimating CATE in sequences of satellite images. We find that image sequence representation models with more parameters generally yield a greater ability to detect heterogeneity. To explore the role of model and data choice in practice, we apply the approaches to two influential RCTs -- Banerjee et al. (2015), a poverty study in Cusco, Peru, and Bolsen et al. (2014), a water conservation experiment in Georgia, USA. We benchmark our image sequence models against image-only, tabular-only, and combined image-tabular data sources, summarizing practical implications for investigators in a multivariate analysis. Land cover classifications over satellite images facilitate interpretation of what image features drive heterogeneity. We also show robustness to data and model choice of satellite-based generalization of the RCT results to larger geographical areas outside the original. Overall, this paper shows how satellite sequence data can be incorporated into the analysis of RCTs, and provides evidence about the implications of data, model, and evaluation metric choice for causal analysis.

Empirical Risk Minimization under Random Censorship: Theory and Practice

We consider the classic supervised learning problem, where a continuous non-negative random label Y (i.e. a random duration) is to be predicted based upon observing a random vector X valued in R^d with dgeq 1 by means of a regression rule with minimum least square error. In various applications, ranging from industrial quality control to public health through credit risk analysis for instance, training observations can be right censored, meaning that, rather than on independent copies of (X,Y), statistical learning relies on a collection of ngeq 1 independent realizations of the triplet (X, ; min{Y,; C},; δ), where C is a nonnegative r.v. with unknown distribution, modeling censorship and δ=I{Yleq C} indicates whether the duration is right censored or not. As ignoring censorship in the risk computation may clearly lead to a severe underestimation of the target duration and jeopardize prediction, we propose to consider a plug-in estimate of the true risk based on a Kaplan-Meier estimator of the conditional survival function of the censorship C given X, referred to as Kaplan-Meier risk, in order to perform empirical risk minimization. It is established, under mild conditions, that the learning rate of minimizers of this biased/weighted empirical risk functional is of order O_{P}(log(n)/n) when ignoring model bias issues inherent to plug-in estimation, as can be attained in absence of censorship. Beyond theoretical results, numerical experiments are presented in order to illustrate the relevance of the approach developed.

  • 3 authors
·
Jun 5, 2019

Modeling Sparse and Bursty Vulnerability Sightings: Forecasting Under Data Constraints

Understanding and anticipating vulnerability-related activity is a major challenge in cyber threat intelligence. This work investigates whether vulnerability sightings, such as proof-of-concept releases, detection templates, or online discussions, can be forecast over time. Building on our earlier work on VLAI, a transformer-based model that predicts vulnerability severity from textual descriptions, we examine whether severity scores can improve time-series forecasting as exogenous variables. We evaluate several approaches for short-term forecasting of sightings per vulnerability. First, we test SARIMAX models with and without log(x+1) transformations and VLAI-derived severity inputs. Although these adjustments provide limited improvements, SARIMAX remains poorly suited to sparse, short, and bursty vulnerability data. In practice, forecasts often produce overly wide confidence intervals and sometimes unrealistic negative values. To better capture the discrete and event-driven nature of sightings, we then explore count-based methods such as Poisson regression. Early results show that these models produce more stable and interpretable forecasts, especially when sightings are aggregated weekly. We also discuss simpler operational alternatives, including exponential decay functions for short forecasting horizons, to estimate future activity without requiring long historical series. Overall, this study highlights both the potential and the limitations of forecasting rare and bursty cyber events, and provides practical guidance for integrating predictive analytics into vulnerability intelligence workflows.

Towards Fair Comparisons of AI- and Physics-Based Weather Models for Extreme Events via the Weighted Potential CRPS

We study whether deterministic AI weather prediction (AIWP) models issue more informative forecasts for extreme weather events than deterministic numerical weather prediction (NWP) models. The deterministic model output is subjected to statistical post-processing via isotonic distributional regression (IDR), or EasyUQ, before the resulting probabilistic forecasts are assessed using weighted versions of the continuous ranked probability score (CRPS). This extends the Potential CRPS (PCRPS) measure proposed by Gneiting et al. (2026) to focus on extreme outcomes. Since IDR exhibits optimality properties with respect to weighted versions of the CRPS, the proposed approach inherits desirable properties of the PCRPS, and, in particular, facilitates fair comparisons between data-driven and physics-based models when forecasting extreme weather events. We apply this evaluation framework to forecasts in the WeatherBench 2 dataset issued by the AIWP models GraphCast, Pangu-Weather, and FuXi, with the ECMWF's high-resolution NWP model serving as a physics-based reference. The forecast models are compared when predicting mean sea level pressure, temperature, wind speed, and precipitation extremes, defined as exceedances or non-exceedances of thresholds obtained from historical observation data. We additionally study forecast performance when predicting record-breaking events, though the ordering of the different methods is largely insensitive to the thresholds on which emphasis is placed. We find that AIWP models, particularly FuXi, result in the most informative forecasts for extreme weather events across most settings, suggesting that AIWP models have the potential to outperform NWP models when forecasting extremes.

  • 4 authors
·
Jun 18

IDOBE: Infectious Disease Outbreak forecasting Benchmark Ecosystem

Epidemic forecasting has become an integral part of real-time infectious disease outbreak response. While collaborative ensembles composed of statistical and machine learning models have become the norm for real-time forecasting, standardized benchmark datasets for evaluating such methods are lacking. Further, there is limited understanding on performance of these methods for novel outbreaks with limited historical data. In this paper, we propose IDOBE, a curated collection of epidemiological time series focused on outbreak forecasting. IDOBE compiles from multiple data repositories spanning over a century of surveillance and across U.S. states and global locations. We perform derivative-based segmentation to generate over 10,000 outbreaks covering multiple outcomes such as cases and hospitalizations for 13 diseases. We consider a variety of information-theoretic and distributional measures to quantify the epidemiological diversity of the dataset. Finally, we perform multi-horizon short-term forecasting (1- to 4-week-ahead) through the progression of the outbreak using 11 baseline models and report on their performance. In addition to standard metrics such as NMSE and MAPE for point forecasts, we include probabilistic scoring rules such as Normalized Weighted Interval Score (NWIS) to quantify the performance. We find that MLP-based methods have the most robust performance, with statistical methods having a slight edge during the pre-peak phase. IDOBE dataset along with baselines are released publicly on https://github.com/NSSAC/IDOBE to enable standardized, reproducible benchmarking of outbreak forecasting methods.

  • 10 authors
·
Apr 28

Quantifying Automation Risk in High-Automation AI Systems: A Bayesian Framework for Failure Propagation and Optimal Oversight

Organizations across finance, healthcare, transportation, content moderation, and critical infrastructure are rapidly deploying highly automated AI systems, yet they lack principled methods to quantify how increasing automation amplifies harm when failures occur. We propose a parsimonious Bayesian risk decomposition expressing expected loss as the product of three terms: the probability of system failure, the conditional probability that a failure propagates into harm given the automation level, and the expected severity of harm. This framework isolates a critical quantity -- the conditional probability that failures propagate into harm -- which captures execution and oversight risk rather than model accuracy alone. We develop complete theoretical foundations: formal proofs of the decomposition, a harm propagation equivalence theorem linking the harm propagation probability to observable execution controls, risk elasticity measures, efficient frontier analysis for automation policy, and optimal resource allocation principles with second-order conditions. We motivate the framework with an illustrative case study of the 2012 Knight Capital incident ($440M loss) as one instantiation of a broadly applicable failure pattern, and characterize the research design required to empirically validate the framework at scale across deployment domains. This work provides the theoretical foundations for a new class of deployment-focused risk governance tools for agentic and automated AI systems.

  • 2 authors
·
Feb 21

Information-Theoretic Causal Bounds under Unmeasured Confounding

We develop a data-driven information-theoretic framework for sharp partial identification of causal effects under unmeasured confounding. Existing approaches often rely on restrictive assumptions, such as bounded or discrete outcomes; require external inputs (for example, instrumental variables, proxies, or user-specified sensitivity parameters); necessitate full structural causal model specifications; or focus solely on population-level averages while neglecting covariate-conditional effects. We overcome all four limitations simultaneously by establishing novel information-theoretic, data-driven divergence bounds. Our key theoretical contribution shows that the f-divergence between the observational distribution P(Y | A = a, X = x) and the interventional distribution P(Y | do(A = a), X = x) is upper bounded by a function of the propensity score alone. This result enables sharp partial identification of conditional causal effects directly from observational data, without requiring external sensitivity parameters, auxiliary variables, full structural specifications, or outcome boundedness assumptions. For practical implementation, we develop a semiparametric estimator satisfying Neyman orthogonality (Chernozhukov et al., 2018), which ensures root-n consistent inference even when nuisance functions are estimated via flexible machine learning methods. Simulation studies and real-world data applications, implemented in the GitHub repository (https://github.com/yonghanjung/Information-Theretic-Bounds), demonstrate that our framework provides tight and valid causal bounds across a wide range of data-generating processes.

  • 2 authors
·
Jan 23

Deep Probability Estimation

Reliable probability estimation is of crucial importance in many real-world applications where there is inherent (aleatoric) uncertainty. Probability-estimation models are trained on observed outcomes (e.g. whether it has rained or not, or whether a patient has died or not), because the ground-truth probabilities of the events of interest are typically unknown. The problem is therefore analogous to binary classification, with the difference that the objective is to estimate probabilities rather than predicting the specific outcome. This work investigates probability estimation from high-dimensional data using deep neural networks. There exist several methods to improve the probabilities generated by these models but they mostly focus on model (epistemic) uncertainty. For problems with inherent uncertainty, it is challenging to evaluate performance without access to ground-truth probabilities. To address this, we build a synthetic dataset to study and compare different computable metrics. We evaluate existing methods on the synthetic data as well as on three real-world probability estimation tasks, all of which involve inherent uncertainty: precipitation forecasting from radar images, predicting cancer patient survival from histopathology images, and predicting car crashes from dashcam videos. We also give a theoretical analysis of a model for high-dimensional probability estimation which reproduces several of the phenomena evinced in our experiments. Finally, we propose a new method for probability estimation using neural networks, which modifies the training process to promote output probabilities that are consistent with empirical probabilities computed from the data. The method outperforms existing approaches on most metrics on the simulated as well as real-world data.

  • 11 authors
·
Nov 20, 2021

ABC: Any-Subset Autoregression via Non-Markovian Diffusion Bridges in Continuous Time and Space

Generating continuous-time, continuous-space stochastic processes (e.g., videos, weather forecasts) conditioned on partial observations (e.g., first and last frames) is a fundamental challenge. Existing approaches, (e.g., diffusion models), suffer from key limitations: (1) noise-to-data evolution fails to capture structural similarity between states close in physical time and has unstable integration in low-step regimes; (2) random noise injected is insensitive to the physical process's time elapsed, resulting in incorrect dynamics; (3) they overlook conditioning on arbitrary subsets of states (e.g., irregularly sampled timesteps, future observations). We propose ABC: Any-Subset Autoregressive Models via Non-Markovian Diffusion Bridges in Continuous Time and Space. Crucially, we model the process with one continual SDE whose time variable and intermediate states track the real time and process states. This has provable advantages: (1) the starting point for generating future states is the already-close previous state, rather than uninformative noise; (2) random noise injection scales with physical time elapsed, encouraging physically plausible dynamics with similar time-adjacent states. We derive SDE dynamics via changes-of-measure on path space, yielding another advantage: (3) path-dependent conditioning on arbitrary subsets of the state history and/or future. To learn these dynamics, we derive a path- and time-dependent extension of denoising score matching. Our experiments show ABC's superiority to competing methods on multiple domains, including video generation and weather forecasting.

  • 6 authors
·
May 4

Naju: A Native Discrete State-Space Model with Independent Retention and Writing for Long-Sequence Memory

Long-sequence memory tracking places two opposing demands on a recurrent state: near-lossless retention of stored bindings over long horizons, and active overwriting of stale ones. In our diagnostic suite, the strongest efficient baselines tend to solve only one side well. Continuous-time-parameterized state-space models (SSMs) such as Mamba obtain their discrete recurrence by zero-order-hold discretization of a continuous-time system; we argue that this detour is unnecessary for memory tracking and parameterize the discrete transition directly. Naju (Native Adaptive Junction Unit) factorizes the recurrent update, schematically x_n = f_nodot x_{n-1} + i_nodot(B_n u_n), into an explicit discrete pole (a learned forget gate f_n), an independent write gain i_n, and input-dependent write/read maps. Since the sigmoid pole satisfies 0<f_n<1, each frozen local coordinate is Schur-stable by construction, and the full time-varying recurrence satisfies a fading-memory/BIBO bound under uniform boundedness assumptions, with no stability regularizer. We formalize the key structural limitation of coupled designs: any non-expansive complementary single-gate recurrence ties the effective retention r and write gain w through |r|+wle 1, so near-complete retention forces weak writing; decoupling f_n from i_n removes this constraint. Empirically, Naju is the only evaluated model that remains strong on both retention and overwriting at 4x the training length. Beyond the diagnostic suite, we evaluate Naju on WikiText-103 language modeling, Long Range Arena, and multi-query associative recall. Across these settings, Naju consistently combines strong long-range memory with competitive or superior performance, outperforming the Mamba baselines in the principal comparisons while remaining competitive with the Transformer and preserving linear-time, linear-memory scaling.

  • 2 authors
·
Jul 22

Fine-Tuning Discrete Diffusion Models via Reward Optimization with Applications to DNA and Protein Design

Recent studies have demonstrated the strong empirical performance of diffusion models on discrete sequences across domains from natural language to biological sequence generation. For example, in the protein inverse folding task, conditional diffusion models have achieved impressive results in generating natural-like sequences that fold back into the original structure. However, practical design tasks often require not only modeling a conditional distribution but also optimizing specific task objectives. For instance, we may prefer protein sequences with high stability. To address this, we consider the scenario where we have pre-trained discrete diffusion models that can generate natural-like sequences, as well as reward models that map sequences to task objectives. We then formulate the reward maximization problem within discrete diffusion models, analogous to reinforcement learning (RL), while minimizing the KL divergence against pretrained diffusion models to preserve naturalness. To solve this RL problem, we propose a novel algorithm, DRAKES, that enables direct backpropagation of rewards through entire trajectories generated by diffusion models, by making the originally non-differentiable trajectories differentiable using the Gumbel-Softmax trick. Our theoretical analysis indicates that our approach can generate sequences that are both natural-like and yield high rewards. While similar tasks have been recently explored in diffusion models for continuous domains, our work addresses unique algorithmic and theoretical challenges specific to discrete diffusion models, which arise from their foundation in continuous-time Markov chains rather than Brownian motion. Finally, we demonstrate the effectiveness of DRAKES in generating DNA and protein sequences that optimize enhancer activity and protein stability, respectively, important tasks for gene therapies and protein-based therapeutics.

  • 10 authors
·
Oct 17, 2024