#01Nov 9, 2026
cs.LG
Kolmogorov-Chapman Maps: Trajectory-Free Learning for Simulating Molecular Dynamics
Majdi Hassan, Marta Skreta, Dominique Beaini and 1 more
Stochastic differential equations (SDEs) describe stochastic processes across a wide range of scientific domains, including physics, biology, and finance. Although individual numerical integration steps are inexpensive, observing meaningful events or transitions can require millions of sequential steps, resulting in substantial wall-clock simulation time and poor hardware utilization. Deep learning offers an alternative by amortizing many integration steps into a single neural network forward pass, potentially enabling much faster simulation. However, existing supervised approaches typically require long simulated trajectory data, which restricts their applicability. In this work, we introduce Kolmogorov-Chapman Maps (KC-Maps), a method for learning the transition kernel of an SDE that relies only on the trajectory-free marginal samples together with the known drift and diffusion coefficients. Given an initial time and state of a process, KC-Maps models its distribution integrated to any given time, corresponding to the weak solution of the SDE. To recover the correct dynamics, KC-Maps satisfies two key properties: (i) it satisfies the boundary conditions, which we incorporate directly into the neural network architecture, and (ii) it respects the Kolmogorov--Chapman equation, which provides an efficient training objective. We empirically demonstrate that KC-Maps learns to integrate the dynamics of peptide molecular systems and outperforms classical molecular dynamics in terms of GPU-hours.
#02Nov 9, 2026
cs.LG
Adaptive Quantization Preserves Fast Rates for TD Learning over Rate-Limited Channels
Sreejeet Maity, Aritra Mitra
Motivated by reinforcement learning subject to communication constraints, we study a policy evaluation problem with linear function approximation over a rate-limited channel. In our setup, an agent interacting with an unknown environment (modeled as a Markov Decision Process) transmits quantized estimates of a temporal-difference (TD) learning update direction to a server over a finite-capacity channel. Our goal is to investigate to what extent one can preserve the statistical convergence rates achievable when the channel has infinite capacity. To that end, we propose a new algorithm called Batched Adaptively Quantized TD (BAQ-TD), which uses batching to reduce the variance of the transmitted information, and adaptive quantization to encode innovations. We prove a high-probability finite-time error bound for BAQ-TD, and show that, above a certain finite channel capacity, BAQ-TD preserves the convergence rate of unquantized TD up to logarithmic factors. Specifically, for a $d$-dimensional value function parameter, we establish that transmitting a total of $\mathcal{O}(d \log(T))$ bits over a horizon of length $T$ suffices to achieve the order-optimal rate of $\tilde{\mathcal{O}}(1/T)$, marking an exponential improvement in communication-complexity over prior work.
#03Nov 9, 2026
cs.HC
Programming Prescience: Issues in Human Construction of Forecasting Bots
Priya Dhawka, Benjamin Wilson, Andrew Head
AI models' growing capacity for complex reasoning has made them attractive tools for forecasting, or the systematic prediction of the future based on past and present data. However, should AI forecasting systems be adopted, human builders will shoulder the work of building and evaluating them. In this paper, we explore what this work looks like with a qualitative interview study with 15 builders of forecasting bots, sampled from among successful participants in a recent AI forecasting competition. Our analysis surfaces the challenges around (1) tuning a bot to acquire factual research, (2) implementing coherent reasoning, and (3) understanding how well one's bot actually does. During their work, builders frequently introduced complexity that did not pay off, and tested in ways that were opportunistic and piecemeal. Our detailed account of their challenges helps clarify what problems should be targeted in upcoming innovations in process, tools, and human-AI teaming for forecasting.
#04Nov 9, 2026
cs.DB
LUCQUE: A lung cancer screening dataset from Québec for reliable AI evaluation
Johanna Topalis, Yannick Lemaréchal, Gabriel Couture and 7 more
BACKGROUND: AI-based tools are expected to play a key role in lung cancer screening (LCS). The evaluation of these tools often relied on private datasets or fragmented public datasets with inconsistent availability of clinical data and expert nodule annotations. This has hindered reproducibility, comparability, and independent assessment of AI tools. To address these gaps, we present LUCQUE, a novel, large, comprehensively annotated dataset derived from LDCT lung cancer screening in Québec, which is accessible for reliable AI evaluation. METHODS: LUCQUE was curated and is hosted on PARADIM, a digital infrastructure supporting DICOM data de-identification, annotation, long-term storage and analysis. LDCT scans and clinical information were combined to a curated collection and complemented by voxel-level, expert-derived pulmonary nodule and cyst segmentations, and Lung-RADS-based lesion characteristics. Key dataset characteristics and statistics were reported, including participant demographics, imaging parameters, radiological findings, and segmented lesion characteristics. Dataset analyses were conducted according to PARADIM's model-to-data approach, in which user code is executed on the platform such that data remains on premise. RESULTS: LUCQUE currently comprises 1,678 LDCT baseline studies from 1,678 participants. Most studies were classified as Lung-RADS 2. A total of 1,776 pulmonary nodules and 60 cysts were annotated, with a median (interquartile range) volume of $89\,(56,\,159)\,\mathrm{mm}^3$ and $1,384\,(589,\,3793)\,\mathrm{mm}^3$ respectively. CONCLUSIONS: Compared to publicly available LCS datasets, LUCQUE currently represents the largest accessible annotated real-world LCS dataset. Access to LUCQUE is provided via a model-to-data approach, enabling privacy-preserving, reproducible, and independent real-world evaluation of AI tools in LCS.
#05Nov 9, 2026
cs.CV
What kills $v$-prediction? A Patch-wise PCA Perspective on Pixel-Space Flow Matching
Tianze Luo, Haofeng Huang, Yuan Yao
Latent Diffusion Models dominate generative modeling but face two-stage training complexity and the inherent reconstruction limits of pre-trained autoencoders. Pixel-space Flow Matching offers a simplified end-to-end alternative yet often encounters training difficulties when using the standard $v$-prediction objective. Recent research attributes this difficulty to the off-manifold nature of noised targets, motivating a shift toward $x$-prediction. In this paper, we investigate this explanation through patch-wise Principal Component Analysis (PCA) and identify a bandwidth bottleneck. The velocity in minor components is largely determined by the raw noisy input, requiring deep backbones to preserve information that competes with principal-component modeling. Through controlled experiments and representation analysis, we further examine why $x$-prediction remains effective: its parameterization provides a raw-input bypass, while its learned input representation can spontaneously concentrate on principal directions. Under low-rank observations, our analysis of the induced flow characterizes $x$-prediction as an implicit conditional-mean decoder, reconstructing discarded components from the retained information. These observations motivate the Raw-injected Transformer (RiT), which combines a lightweight raw-conditioned decoder with an output-side shortcut to separate semantic modeling from raw-state propagation. Our method restores effective $v$-prediction and achieves competitive performance on ImageNet $256\times256$, providing a perspective on the interaction between prediction objectives and architectural bandwidth.