paperlist.ai

AI conference papers

AI conference paper library

Search papers from 30+ top conferences, including NeurIPS, ICLR, ICML, CVPR, ACL and AAAI. Filter by keyword, then open any paper for its abstract, authors and links.

arXiv

Learning-Based Collaborative MEC for LLM Inference with Soft-Deadline Awareness via Transformer-Enhanced PPO

Ngoc Hung Nguyen, Bjorn Landfeldt

This paper investigates collaborative mobile edge computing (MEC) servers for large language model (LLM) inference under soft deadline constraints. In this system, to improve the quality of service, computations are expected to be completed within their deadlines. However, due to dependencies among tasks or subtasks, any missed deadline can lead to catastrophic consequences for the entire request. In this context, this work proposes an extended deadline mechanism with constrained flexibility. The main challenges lie in handling large-scale computations under strict latency constraints while limiting the number of allowable deadline extensions, especially in the presence of task dependencies within each request. To tackle these challenges, we develop a transformer-enhanced proximal policy optimization (PPO) framework that enables efficient collaboration among MEC servers. The proposed approach aims to maximize the number of tasks completed within their deadlines while minimizing the use of deadline extensions. By capturing temporal dependencies and cross-server interactions, the transformer improves decision-making for task migration. Simulation results demonstrate that the proposed method significantly outperforms conventional PPO and heuristic-based approaches in terms of task completion rate and overall system efficiency.

arXiv

Scikit-fingerprints: Python library for scikit-learn compatible molecular fingerprints and chemoinformatics

Jakub Adamczyk, Adam Staniszewski

We present scikit-fingerprints, a comprehensive, fully scikit-learn compatible library for molecular machine learning in Python, based on RDKit. Molecular fingerprints and related functionalities are workhorses of chemoinformatics, yet the widely used open-source frameworks are not compatible with the wider Python machine learning ecosystem based on scikit-learn conventions. scikit-fingerprints closes this gap, bringing molecular fingerprints, molecular filters, similarity and distance measures, applicability domain estimation, data splitting strategies, and more under a single, familiar interface. Scikit-learn compatibility means that an entire chemoinformatics workflow, from a raw SMILES string to a deployable model, can be assembled from composable building blocks and can reuse the mature tooling of the surrounding ecosystem. The underlying RDKit code makes it familiar and extensible for custom chemoinformatics use cases. We put a strong focus on unified interfaces, ease of use, computational efficiency, customization, and extensibility. scikit-fingerprints makes molecular machine learning faster to prototype, easier to reproduce, and simpler to deploy.

arXiv

AOS: Adaptive Optimizer Switching via Training-State Signals for Faster Convergence and Better Generalization

Alok Kumar Pandey, Umang Chaturvedi, Aatish Rana, Gopi Krishna Nedanuri

Single-optimizer training is a poor fit for the distinct phases of deep network optimization: adaptive methods handle noisy early gradients well but overshoot flat minima, while SGD with momentum generalizes better in the late phase but converges slowly early on. We introduce AOS-R (Adaptive Optimizer Switching, Rule-Based), a lightweight controller that monitors six online gradient-space signals -- gradient noise scale (GNS), Hutchinson curvature trace, loss stagnation, update stability ratio, gradient stability index (GSI), and loss improvement ratio (LIR) -- and switches among AdamW, SGD-M, and Lion as the optimization landscape evolves. State-preserving momentum transfer and a 400-step learning-rate bridge prevent accuracy degradation at every transition point. On CIFAR-100/WRN-28x10, AOS-R reaches 78% top-1 in 81 epochs -- 26% fewer than AdamW (109), 43% fewer than SGD-M (143), and 16% fewer than Lion (96). Across eight model-dataset benchmarks, AOS-R achieves best accuracy on 6 of 8 combinations with a mean +0.4 pp gain and 0.80x convergence speedup over AdamW under a single shared hyperparameter configuration.

arXiv

Detecting Nonproperness of Likelihood Equations

Xiaoxian Tang, Bican Xia, Tianqi Zhao

Given an algebraic statistical model, a challenging problem is classifying the data according to the number of positive critical points of the likelihood function. The positive critical points are the positive solutions to an algebraic system, say likelihood equations. So, identifying the number of positive critical points is a real root classification problem for the likelihood equations. A discriminant variety of a likelihood-equation system geometrically describes the data for which the number of real solutions becomes unusual. As an essential component of the discriminant variety, the nonproperness set collects the data such that the likelihood-equation system has a solution at infinity. So, the number of real solutions varies when the data passes the nonproperness set, and identifying the nonproperness set plays a crucial role in the real root classification. In this work, we develop a novel method for computing nonproperness sets of likelihood-equation systems. We prove the correctness of this method. We show experimentally that it is far more efficient than the known methods in the literature.

arXiv

ChaosProbe: A Neurochaotic Lens on Frozen Transformer Input-Embedding Spaces

Kunal Kumar Pant, Nithin Nagaraj

Transformer models are most often understood through what they do: their benchmark performance, generation quality, or behavior on downstream tasks. Yet frozen transformer input-embedding spaces may also be examined through their responses to a controlled deterministic probe before contextual computation or task-specific adaptation. Guided by this response-based view, we introduce \emph{ChaosProbe}, a deterministic neurochaos-inspired method for constructing response-based fingerprints of frozen transformer input-embedding spaces. For each prompt-level embedding matrix, ChaosProbe applies a chaotic trajectory-based transformation and summarizes its Firing Rate and Entropy channel responses with complementary representation-level measures, producing a fixed-length signature for each model. In a bounded proof-of-concept study of $80$ neutral prompts and four pretrained models---GPT-2, DistilGPT2, BERT-base-uncased, and RoBERTa-base---Pearson correlation, Spearman correlation, and cosine similarity each recover all four same-family nearest-neighbor assignments and both expected mutual family pairs. Euclidean distance recovers three of the four assignments and one of the two mutual family pairs. Paired bootstrap resampling supports the stability of the Pearson and Spearman pairings over the observed prompt set, and signature-validity checks show that constant or collapsed responses do not dominate the reported fingerprints. These results provide a cohort-dependent proof of concept that deterministic neurochaotic response signatures can expose broad structure among frozen transformer input-embedding spaces.

arXiv

Finite-Time Analysis of Discounted Exponential-Utility Reinforcement Learning

Ankur Naskar, Vivek T A, Aditya Kumar, Gugan Thoppe, Prashanth L A

Discounted exponential utility provides a principled criterion for risk-sensitive sequential decision-making, but its nonlinear structure complicates reinforcement learning. A recent work \citep{thoppe2026reinforcement} addressed this difficulty by introducing a Bellman-compatible surrogate and two model-free fixed-point algorithms for optimizing it over stationary policies. However, their main convergence results are asymptotic. In this work, we establish finite-time rates of $\tilde{O} (1/\sqrt{n})$ for the aforementioned two algorithms under asynchronous Markovian sampling, where $n$ is the iteration index and $\tilde{O}$ hides logarithmic expressions. Importantly, we employ parameter-free choices for the stepsize parameter to derive these rate results. For the algorithmically simpler one-timescale method, the main challenge is that its update equation is not directly aligned with the contraction geometry of its underlying power-law operator. We overcome this mismatch by exploiting the boundedness, monotonicity, and homogeneity of the operator to obtain a local pseudo-contraction property for the relative-error dynamics. We then use a Moreau-envelope-based Lyapunov function and Polyak--Ruppert averaging to obtain the stated convergence rate with parameter-free stepsizes. For the two-timescale method, the main challenge is to control a tracking error on the faster timescale. These results provide the first finite-time guarantees for model-free discounted exponential-utility reinforcement learning.

arXiv

Understanding and Correcting Low-Frequency Bias in EEG Foundation Model

Junjie Yu, Zihan Deng, Jianyu Zhang, Junrong Mu, Jiahui An, Wenxiao Ma, Ziling Lu, Yue Wang, Yan Zhu, Kexin Lou, Quanying Liu

Increasing EEG pretraining data scale or model capacity does not consistently improve downstream performance. We identify a persistent low-frequency bias in representations learned by diverse EEG foundation models, which remains across dataset scales, model capacities, and pretraining objectives. Our analysis links this bias to the interaction between EEG's $1/f^α$-like spectral structure and neural networks' tendency to preferentially learn low-frequency components. In masked autoencoders, the $\ell_2$ reconstruction objective further amplifies this imbalance: under comparable relative reconstruction errors, high-power low-frequency components contribute disproportionately to the loss. To address this issue, we introduce FAME, a frequency-balanced masked autoencoding framework that reconstructs time--frequency activity in predefined EEG bands from masked EEG inputs. FAME independently standardizes the reconstruction targets within each band and assigns equal weight to all band-specific losses, thereby balancing supervision across the EEG spectrum. Evaluated on 41 downstream tasks in OmniEEG-Bench, FAME learns more spectrally balanced representations and achieves state-of-the-art performance on 24 of them. These results underscore the importance of balanced spectral supervision for learning transferable EEG representations.

arXiv

CARE: A Cascaded Framework for Efficient and Reliable Time Series Anomaly Detection

Zemin Chao, Qianhui Xu, Jianhe Cen, Guangzhi Ge, Xiao Chen, Hoangzhi Wang

While deep learning models have achieved state-of-the-art performance in time series anomaly detection, their complex architectures incur substantial inference overhead. Existing methods typically apply a uniform inference strategy across all data points, which is inefficient given that anomalies are inherently scarce and the vast majority of temporal data consists of predictable normal patterns. To mitigate this bottleneck, we propose CARE, a model-agnostic cascaded inference framework that integrates a Lightweight Pre-filter Model (LPM) with an existing high-capacity Complex Detection Model (CDM). The LPM rapidly filters high-confidence normal samples using a Residual MLP AutoEncoder and a Normality-Conditioned Gating mechanism. Crucially, we introduce a Structure Attention module to explicitly capture channel-wise anomaly contributions, and optimize the gating network via a confidence-guided selective routing objective that learns reliable routing decisions to reduce unnecessary CDM invocations. Extensive experiments across eight real-world benchmarks demonstrate that CARE effectively isolates high-confidence normal samples. By routing only uncertain samples to the CDM, our framework achieves $2.7\times$ to $4.8\times$ inference speedup compared to the most accurate SOTA approaches, while still maintaining competitive detection quality.

arXiv

LAB-Tab: LLM-Augmented Bayesian Network Adaptation for Few-Shot Tabular Generation

Zijian Shen, Taijie Chen, Bin Zhou, Ziyang Jiang, Jintao Ke

Tabular data generation supports analysis and decision-making when target-domain data are scarce, yet collecting complete target samples is often costly. A practical but underexplored setting provides only a few target records together with richer source data from a related domain. Existing few-shot tabular generators often either fit sparse target statistics directly, which can overfit incidental patterns, or reuse source-domain generators, which may preserve dependencies that no longer hold in the target domain. To address this problem, we propose LAB-Tab, an LLM-augmented Bayesian network (BN) adaptation framework for source-aware few-shot tabular generation. LAB-Tab first fits a BN from source data and then uses an LLM to propose plausible target-domain BN edges that are absent from the source BN graph. This step converts semantic and weak statistical evidence into explicit structural hypotheses, thereby expanding the editable edge space beyond the source-fitted graph. Because the proposed edges may be noisy and interact with existing dependencies, a PPO policy calibrates edges in the augmented BN through edge-level actions, including keep, weaken, strengthen, flip, and deactivate. The PPO policy is trained with a reward that combines distributional alignment, downstream utility, and preservation of target-relevant dependencies. The adapted BN is then sampled to synthesize target-domain tables. Across six source--target distribution-shift scenarios built from three US Census (ACS) prediction tasks, LAB-Tab achieves the best performance at the 10% target-data budget, leads four of the six individual scenarios, and reduces the macro Overall score by 33.8% relative to the strongest baseline. It also obtains the best macro JSD, WAPE, and UtilityGap while maintaining competitive feature--label preservation.

arXiv

ReasonCast: Towards Explainable Time Series Forecasting with Reasoning

Seunghan Lee, Jun Seo, Jaehoon Lee, Junhyeok Kang, Sangjun Han, Sungdong Yoo, Minjae Kim, Tae Yoon Lim, DongWan Kang, Hwanil Choi, Soonyoung Lee, Wonbin Ahn

Most time series (TS) models are specialized for a single task, either understanding (i.e., returning text answers about a TS) or generation (i.e., returning a numeric forecast). Only recently have unified models begun to handle the two within a single architecture. Even these models, however, produce the two outputs as task-separated paths and cannot predict a series and explain why that prediction arises within a single coherent response. In this paper, we argue for a task-fused model that jointly produces 1) prediction (generation) and 2) selfexplanation (understanding), thereby integrating 1) numerical TS forecasting and 2) interpretable text reasoning within a single response. To enable the systematic study of this capability, we present both a benchmark and a recipe that jointly address the two tasks. The benchmark, ReasonTS-Bench, identifies five fundamental patterns underlying TS and enables the joint evaluation of both tasks. ReasonCast, our recipe for finetuning any LLM to perform both tasks jointly, yields a model that generates a reasoning chain and a forecast together in a single autoregressive pass. Extensive experiments show that ReasonCast outperforms both LLMs and TS models on prediction accuracy while producing verifiable, causal reasoning. Code is available at: https://github.com/seunghan96/reasoncast.

arXiv

Probabilistic Deep Learning for Drought Forecasting: Role of Internal Climate Variability

Henri Funk, Cornelia Gruber, Göran Kauermann, Helmut Küchenhoff, Magdalena Mittermeier

Predicting drought risk is essential for anticipating impacts on water resources, agriculture, ecosystems, and climate adaptation planning. Yet drought forecasts remain uncertain because variability can substantially alter regional precipitation and evaporative demand. Treating this variability as unstructured noise ignores the fact that internal variability has spatial, seasonal, and temporal structure and thus contains information that can be used to improve drought forecasting. We propose a deep-learning-based forecasting framework for European drought prediction and extend it with an uncertainty-aware drought bound that explicitly incorporates internal forecast variability from a large climate model ensemble. This bound represents a physically plausible lower-tail trajectory of future drought conditions and marks how severe drought could plausibly become under an unfavourable realisation of internal variability, giving adaptation planning a conservative, risk-averse reference. We compare the proposed bound with a lower bound derived from reanalysis data only and show that our proposed ensemble-informed bound is better calibrated across most regions and seasons. This is specifically true during anomalously dry conditions, when historical reanalysis alone underestimates lower-tail drought risk. Our results show that internal variability should be treated as a forecast quantity in its own right. More broadly, large ensembles provide a practical way to transfer physically plausible climate variability into machine-learning drought forecasts, yielding risk-aware bounds that are more informative for drought assessment under shifting climate conditions.

arXiv

Beyond Magnitude and Shape: A Direction-Aware Loss for Time Series Forecasting

Seunghan Lee, Jaehoon Lee, Jun Seo, Junhyeok Kang, Sangjun Han, Sungdong Yoo, Minjae Kim, Tae Yoon Lim, DongWan Kang, Hwanil Choi, Soonyoung Lee, Wonbin Ahn

The direction of change --- whether a series will move up or down --- is often as important as its exact value in decisiondriven applications such as risk management and financial forecasting. However, most forecasting losses optimize either point magnitude or shape and frequency structure, and none explicitly targets the direction of change. In this paper, we find that MSE-trained forecasters fail on the direction of small moves. To address this, we propose CosDir, a simple yet effective direction-aware loss that aligns the difference vectors of the prediction and the target via cosine similarity. Being scale-invariant, CosDir keeps a directional gradient on small moves, re-injecting learning signal exactly where MSE neglects it. CosDir is a lightweight, plug-in term that attaches to any backbone without architectural modification. Since the best ratio for mixing the directional and magnitude terms differs across datasets, we further propose CosDir-UW, an extension that makes this ratio adaptive by learning it during training, matching a per-dataset tuned weight with no hyperparameter. We conduct over 100K experiments, demonstrating that our method consistently and significantly improves directional accuracy while preserving magnitude accuracy, and that it outperforms various loss functions. Code is available at: https://github.com/seunghan96/cosdir.

arXiv

tFUSOperator: Operator Learning for Transcranial Focused Ultrasound Digital Twins

Minjee Seo, Haris Ghafoor, Minju Seol, Seonaeng Cho, Kyungho Yoon

Transcranial focused ultrasound (tFUS) requires accurate estimation of the intracranial acoustic field, which is distorted by skull-induced aberrations. Numerical solvers are accurate but computationally expensive for digital twins, where the field must be re-estimated repeatedly as treatment conditions change. Existing deep-learning surrogates are fast but typically use voxel-to-voxel regression on a fixed grid, with no mechanism reflecting how acoustic energy propagates through the skull. We instead cast tFUS simulation as an operator learning problem and propose tFUSOperator, a coordinate-aware neural operator that maps the free-field pressure, skull anatomy, and treatment parameters to the intracranial field within a shared physical coordinate frame. To our knowledge, this is the first operator-based formulation of tFUS field prediction. On both seen and unseen skulls, the model localizes the acoustic focus accurately-reaching about 90% and 72% Dice, respectively-and it performs nearly as well from magnetic resonance (MR) as from computed tomography (CT) input while running $5.6 \times 10^4$ times faster than numerical simulation. These results suggest a fast, radiation-free route to safe and practical digital twins for patient-specific tFUS treatment. The code is available at: https://github.com/CMME-Lab/tFUSOperator.git.

arXiv

Tunneling the Loss Landscape: Bypassing Memorization with Monte Carlo Parameter Swapping

Lai Shun Chan, Xiaotian Zhang, Yue Shang, Ge Zhang, Entao Yang

Grokking is a striking phenomenon in neural network training, where a model can undergo a prolonged period of pure memorization before abrupt generalization. While previous works have attempted to interpret it through classical machine learning mechanisms like weight norm, recent research draws an analogy from statistical physics, framing grokking as a form of computational glass relaxation. This theory defines the initial memorization as a result of `fast cooling' where the training loss is reduced so quickly that a glass state is formed, followed by a `slow relaxation' towards final generalization. Although providing a unifying framework for representative grokking theories, this perspective has remained largely at the theoretical on macroscopic level without direct empirical validation on training dynamics. Here we introduce a three-component framework to directly characterize the training dynamics via parameter mobility (PM), and two representative measurements from glassy dynamics: replica correlation (RC) and fractal dimension (FD). We demonstrate that standard optimization presents clear signatures of glass dynamics and inherently traps the grokking network in a kinetic arrested memorization state with a collapsed mobility, strong history dependence, and channel-like motions. This quantitative agreement motivates us to introduce State-Aware Monte Carlo Parameter Swapping (SAM-Swap), an optimization plug-in that can accelerate generalization, inspired by swap Monte Carlo algorithm widely used in glass dynamics. Comparing SAM-Swap, weight decay, and Gaussian gradient noise, we find that accelerated generalization is consistently associated with random exploration in the parameter space, similar to diffusion in physics.

arXiv

Reassessing the Feasibility of PPG-Based Non-Invasive Blood Glucose Level Estimation

Supraja Ramesh, Markus Neufeld, Michael Küttner, Tobias Röddiger, Michael Beigl

Non-invasive blood glucose level (BGL) estimation from photoplethysmography (PPG) holds great promise for wearable health monitoring, but results across studies are hard to compare due to inconsistent datasets, data leakage, and non-standardized evaluation metrics. We present the first reproducible, extensible evaluation pipeline and use it to reassess five representative PPG-based BGL methods on published datasets under three increasingly strict data-split protocols: random window-level, participant-aware, and leave-some-participants-out (LSPO). Models appeared competitive under random splitting but collapsed under participant-aware and LSPO evaluation, with nearly all yielding near-zero or negative R$^2$ values comparable to a mean-prediction baseline. Critically, across every model and split, over 90% of predictions fell within clinically acceptable zones (Clarke Error Grid A+B), including the baseline. This reveals a fundamental disconnect: clinical zone metrics systematically conceal model failure in this domain. Our findings demonstrate that random train-test splits substantially overestimate the generalization of PPG-based BGL models due to sample-level data leakage, and that robust ML evaluation must precede clinical validation to meaningfully assess real-world utility.

arXiv

ReFP-AD: Rectified Flow Preconditioning for Energy-Based Anomaly Detection

Camile Lendering, Erkut Akdag, Joaquín Figueira, Egor Bondarev

Unified anomaly detection requires modeling highly heterogeneous normal data without access to anomalous samples. While foundation models like DINOv2 provide rich token representations, leveraging these spaces for explicit density estimation remains challenging. Energy-Based Models (EBMs) offer a principled formulation, but their training in high-dimensional token spaces is unstable due to anisotropy and strong cross-dimensional correlations, which degrades finite-step Markov Chain Monte Carlo (MCMC) sampling. We identify this instability as fundamentally geometric and introduce ReFP-AD (Rectified Flow Preconditioning for Anomaly Detection), which learns a geometric reparameterization that maps high-dimensional embeddings into a well-conditioned latent space via an optimal transport (OT)-coupled rectified flow. This preconditioning enables stable persistent contrastive divergence with preconditioned Stochastic Gradient Langevin Dynamics (SGLD) in full-dimensional token spaces. Anomaly scores are then derived from the learned energy landscape using gradient norms. Under a strict unified protocol on the MVTec-AD and VisA datasets, ReFP-AD achieves 98.6%/97.9% Image/Pixel AUROC on MVTec-AD and 97.3%/99.0% on VisA, outperforming prior unified EBM baselines by up to +10.8% in Image AUROC. Ablation experiments demonstrate that geometric reparameterization is critical for finite-step MCMC and accurate anomaly localization in high-dimensional token spaces. Code is available at https://github.com/CLendering/ReFP-AD

arXiv

Multi-Source Dynamic Graph Learning for Compound-Flood Forecasting in Managed Coastal Systems

Liangjun You, Min Wu, Orlando Woods, Dongsheng Luo

Compound flooding in managed coastal systems is influenced by hydrological conditions and water-management activity observed across multiple monitoring stations. Current forecasting models can capture temporal dependencies with low average errors, but global error metrics may conceal poor reproduction of prolonged high-water plateaus that are relevant to flood early warning. Because hydrometeorological and operational signals are distributed across heterogeneous gages, single-site records do not fully represent high-water dynamics. Nevertheless, unconstrained fusion of cross-site signals can degrade the stability of local temporal forecasts. This work proposes an anchored forecasting framework that incorporates cross-site information through state- and lead-dependent bounded residual corrections. A multi-source regime representation constructed from hydrometeorological and operational observations adaptively calibrates inter-site relationships and correction scales, enabling targeted cross-site adjustment while preserving the local temporal forecast as a stable anchor. Beyond conventional global error statistics, we evaluate event-scale high-water characteristics through the temporal alignment of forecasted and observed high-water processes. Experiments demonstrate that selectively integrating multi-station dynamic conditions improves the prediction reliability of sustained high-water plateaus while maintaining high accuracy during routine hydrological conditions, supporting flood early warning and water-management decision support.

arXiv

Heterogeneous Multi-Agent Reinforcement Learning for Radio Resource Management under Coupled Finite-Horizon Constraints

Yeonseo Jeong, Wonhyeok Ko, Sungweon Hong, Songnam Hong

Maximizing throughput under proportional fairness in dense wireless networks requires jointly managing user association, scheduling, base station (BS) activation, and handover control under hard finite-horizon energy and handover budgets, which induces a fundamental tension between BS-side energy management and user-side handover regulation. While multi-agent reinforcement learning (MARL) is a natural framework for such distributed sequential control, its application here faces two difficulties: finite-horizon budget constraints cannot be evaluated at each time slot, and the nonlinear proportional fairness utility admits no principled per-slot decomposition. We propose HeLyMARL, a Lyapunov-embedded heterogeneous MARL framework that resolves both via drift-plus-penalty decomposition with virtual queues. The energy and handover constraint pressures are internalized directly into a unified per-slot reward, converting the constrained finite-horizon problem into an unconstrained MARL problem. Comparison against two Lagrangian-based alternatives reveals a timescale separation: Lagrangian relaxation regulates constraints only across training episodes, whereas the virtual queues of HeLyMARL bound cumulative budget consumption at every partial horizon within an episode, a pacing guarantee beyond the reach of greedy Lyapunov-based control. Simulations show that HeLyMARL is the only method that sustains the throughput-fairness balance together with uninterrupted service throughout the horizon, outperforming conventional MARL, Lyapunov-based, and constrained MARL benchmarks without premature budget exhaustion.

arXiv

Disagree to Accelerate: Closing the Loop on Diffusion Feature Forecasts

Yanchao Li, Jiaqing Xie, Ben Gao, Wanhao Liu, Yanbo Wang, T. Y. Tsui, Jinfei Liu, Yuqiang Li, Tianfan Fu

Training-free feature forecasting accelerates diffusion sampling by predicting features at skipped denoising steps. Recent work has mainly focused on designing stronger forecasters. Yet forecast error varies sharply across steps, and open-loop caches trust the forecast in full at every skipped step. This fixed trust is what breaks as acceleration turns aggressive. The missing question is not only how to forecast better, but when and how much to trust a forecast. We show that reliability can be observed from the cache itself. Two forecasts agree where the feature trajectory is smooth, and they diverge where prediction turns hard. Their disagreement is a cheap runtime signal, and it costs no extra denoiser evaluation. Based on this signal, we introduce RACER, a training-free closed-loop controller with two responses. It continuously shrinks uncertain forecasts toward the last computed feature. At the riskiest steps, RACER refreshes the feature and repays the added evaluation by skipping a later scheduled one. We derive a deterministic error bound for the shrinkage and empirically evaluate its validity and tightness across acceleration regimes. At the same number of denoiser evaluations, RACER improves the strongest open-loop baseline across SD3.5-Large, FLUX.1-dev, Wan2.1-14B, and HunyuanVideo on DrawBench, VBench, and COCO. On SD3.5, we further show that RACER samples faster at equal quality. RACER generalizes across forecasting designs as well. For example, it recovers much of the quality lost on a Taylor base. These results show that reliable diffusion acceleration also depends on how forecasts are used. Code is available at https://github.com/LiZaiyuan0619/RACER

arXiv

LLM-Guided Retrieval for Prediction of Molecular Perturbation Responses

Betty Xiong, Jan-Christian Huetter, Gabriele Scalia, Tommaso Biancalani, Sepideh Maleki

Predicting transcriptomic responses to small-molecule perturbations across cell lines is central to drug discovery, but exhaustive profiling of drug-cell combinations is infeasible. We frame molecular perturbation prediction as retrieve-and-aggregate: approximate an unmeasured drug's response in a cell line by aggregating measured responses of a small set of biologically related compounds. We propose LLM-Guided Retrieval (LGR), where a large language model (LLM) ranks candidate neighbor drugs (restricted to those profiled in the target cell line); after which a fixed mean aggregator combines their observed expression deltas to form the prediction. We evaluate on the Tahoe-100M single-cell perturbation atlas under unseen-drug, unseen-cell-line, and open-world regimes. LGR consistently improves over drug mean, ChemCPA, and chemistry-based kNN baselines, with the strongest gains for unseen cell-line generalization, where it achieves higher correlation and lower error than mean baselines. Across settings, LGR improves directional (sign) accuracy of gene regulation, indicating better recovery of biologically meaningful perturbation effects even when magnitude-based metrics are similar. These results suggest that retrieval quality, rather than predictor complexity, is a key driver of zero-shot molecular perturbation prediction, and that LLMs can provide a useful biological prior when used as constrained retrieval modules.

Keep browsing

More papers from top AI conferences

30+ top conferences, by conference, year, and topic.