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Papers y preprints de los feeds de investigación que seguimos.

6415documentos

Rethinking the design space of Vanilla Pixel Diffusion Transformers

Pixel-space diffusion models have recently re-emerged as a compelling alternative to latent diffusion, avoiding the lossy latent bottleneck and separately trained autoencoder. JiT shows that a vanilla diffusion transformer can generate directly in pixel space by replacing the commonly used velocity prediction ({u}-prediction) with clean image prediction ({x_0}-prediction). In this work, we revisit this choice and introduce MFlow, an adaptive parameterization that learns to interpolate between {x_0}- and {u}-prediction across principal directions of the data, learned end-to-end with diffusion training. We find that the preferred parameterization varies systematically with the data representation and model capacity -- notably, increasing model capacity shifts preference toward velocity prediction. We evaluate MFlow across ImageNet, UCF-101 video, and large-scale text-to-image generation, demonstrating competitive or improved generative performance across diverse settings. In addition, we find that vanilla pixel diffusion transformers, irrespective of parameterization, retain a persistent high-frequency deficit relative to real images. To address this, we introduce ConvRefiner, a lightweight convolutional module trained post-hoc with an adversarial loss while keeping the diffusion backbone frozen. With only a small amount of additional training, ConvRefiner restores the high-frequency statistics of generated images while preserving FID. Project webpage: https://soumik-kanad.github.io/mflow-diffusion/.

arXiv AI Papershace 28 días

Behavioral Couplings: From Formation to Behavioral Emergence in Language Models

Fine-tuning large language models (LLMs) can induce behaviors beyond those explicitly targeted. For example, training a model to respond more warmly can make it more sycophantic, and training it to write insecure code can cause broad misalignment on prompts unrelated to coding. We refer to a relationship between behaviors, in which fine-tuning on one brings out another, as a behavioral coupling. In this work, we study formation and properties of behavioral couplings. We find that when a model is trained on documents describing two distinct behaviors together, fine-tuning it to elicit one behavior causes the other to emerge as well. For instance, when training documents describe a fictitious character that both explains scientific concepts in a playful, rubber-duck-like manner and discourages human friendships, a model subsequently fine-tuned to explain science like a rubber duck also begins encouraging users to end their friendships, whereas a model that was not trained on these documents shows no such behavior after the same fine-tuning. These results show that behavioral couplings can be formed through document training and later surface as unintended behaviors. More concerningly, we find that couplings can compose. When two document sets share a behavior (document A pairs behaviors 1 and 2, and document B pairs behaviors 2 and 3), fine-tuning on behavior 1 elicits both behaviors 2 and 3. This can make it difficult to trace where an emergent misbehavior originated, since the coupled behaviors may never appear together in any single document. These findings suggest that preventing the unintended effects of later fine-tuning may require evaluation that goes beyond a model's current behavior.

arXiv AI Papershace 28 días

AI-Driven Reproducibility and Analytical Robustness in Scientific Discovery

Reproducible and analytically robust research findings are essential to scientific progress, but evaluating these properties typically requires costly manual effort. We investigate whether LLM agents can help automate reproduction and robustness analysis, using a medical case study grounded in the Surveillance, Epidemiology, and End Results (SEER) database, a widely used U.S. cancer registry underlying tens of thousands of published studies. First, we introduce SEER-Repro, a benchmark of 20 published SEER-based papers together with the data and resources required to reproduce their findings. Second, we create an AI agent that successfully reproduces 77.4% of 2,190 atomic claims, while providing executable baselines for further analysis. Third, we develop an agentic analysis pipeline to test the robustness of the medical findings by identifying analytical choices underlying each finding, proposing defensible alternatives, and rerunning the analysis to determine whether those choices affect the conclusion. Across published papers in SEER-Repro, our pipeline identifies potentially consequential analytical choices in 9.5% of fully reproduced findings and flags them for expert review. These results show how LLM agents can support scientific review by reproducing findings, systematically testing their robustness, and directing expert attention toward potentially consequential analytical choices.

arXiv AI Papershace 28 días

DiscoveryRSI: Recursively Learning to Discover Valuable Hypotheses

Scientific discovery requires developing worthwhile hypotheses into practical investigations, yet learning from this evolving research process remains challenging. We introduce an operational definition of valuable and testable research hypotheses: evidence-grounded claims about consequential uncertainties, coupled with feasible investigations, explicit decision criteria, and alternative explanations. Our DiscoveryRSI framework develops hypothesis trees through multi-agent evolutionary search, compiles selected investigations into executable Harbor tasks, and recursively learns through three mechanisms: hypothesis credit optimization attributes scientific assessments to documented research contributions; harness replay identifies productive strategies and recurring failures to refine research workflows; and rediscovery applies accepted improvements to new investigations, generating further experience for subsequent learning. We also introduce DFM-Bench, which provides comprehensive assessment of hypothesis quality and cumulative research progress at the levels of hypotheses, revisions, development paths and research runs. Across four life-science domains, automated evaluation shows that hypothesis quality rises from 4.86 for the base model to 5.39 after two rounds of self-improvement, with the large gains in falsifiability and data resolvability. We further validate hypothesis quality through expert review, comparing our DiscoveryRSI-27B with other research agents. Preliminary human assessments show that DiscoveryRSI-27B scores higher than GPT-6 Luna on hypothesis importance and whether claims are plausible and evidence-bounded. DiscoveryRSI-27B achieved a 6.3% rate of hypothesis correspondence with research published after the model cutoff, largely outperform GPT-6 with 2.5% and Claude Opus 5 with 2.3%, while delivering greater human-rated improvement along research paths.

arXiv AI Papershace 28 días

Task-aligned spectral inductive biases in parameterized quantum circuits

Parameterized quantum circuits are widely investigated in quantum machine learning, yet how their architecture can provide task-aligned inductive biases remains poorly understood. We study data reuploading quantum circuits with two distinct inputs: a signal that varies between samples and a fixed, task-defined spectral query that specifies how the signal should be probed. We show that encoding the query can change the circuit's hypothesis class over the signal by modulating how its existing signal frequencies are combined, without introducing new sample-dependent information. This mechanism matches tasks built on nonuniform Fourier transforms, whose evaluation frequencies specify the query and whose sampling positions guide its encoding. We examine this connection in a classification task inspired by synthetic aperture radar, where acquisition geometry determines a query for classifying unfocused spectral patches before image formation. Across small-scale spectral and radar-like tasks, aligned queries improve learning from limited data over parameter-matched circuits with mismatched or absent queries. These results provide a route from known spectral task structure to the design and validation of inductive biases in parameterized quantum circuits.

arXiv AI Papershace 28 días

Beyond the Answer: Student-Conditioned Trace Construction for Reasoning Distillation

A reasoning trace can accompany a correct answer without providing effective supervision for a particular student. We study how to construct traces that improve learning beyond answer-only supervision by considering both their intermediate content and their accessibility to the target learner. We introduce ReDiST, a student-conditioned trace-construction and distillation framework for evidence-rich reasoning. Starting from the student's own attempts, ReDiST revises answer-correct drafts against the supplied evidence and repairs unsuccessful drafts with additional guidance from the verified answer. A frozen student-matched reader screens and ranks original and edited candidates using answer recovery and verified-answer probability, given the question, evidence, and candidate trace. We distill the selected targets while balancing trace and final-answer supervision with an auxiliary answer loss. Construction and selection occur offline, and inference uses only the distilled student. Experiments on question-answering benchmarks show that ReDiST can improve both source-task and cross-benchmark performance over answer-only, original-trace, and the evaluated trace-selection and rewriting baselines. Across supervision recipes, performance rankings can differ between source and transfer benchmarks, highlighting the importance of evaluating trace teaching utility across distributions.

arXiv AI Papershace 28 días

Waiting Buys Exactly Two Moments: Endogenous Identification in Prediction-Driven Allocation

A planner with a fixed budget of preventive help must decide whom to help and when. Waiting reveals risk but removes intervention opportunities as higher-risk individuals leave first. We characterize this tradeoff under repeated noisy signals and risk-dependent attrition: in the canonical model, a length-τ observation prefix identifies exactly the latent risk moments m_j=E[p^j] for j=0,,2τ-1, buying two new moments per additional period. These identify average next-period attrition among survivors but need not identify allocation welfare or attrition among those prioritized for treatment. Our observationally equivalent constructions establish unavoidable timing regret at any sample size for a fixed observation length, while exact certificates determine whether all compatible populations share a unique optimal date. Matched experiments separate the effects of estimation, bootstrap averaging, and regret weighting. Longer observation often resolves timing ambiguity, but the optimal date may already have passed. In our experiments, bootstrap averaging and early stopping improve decisions, while regret weighting adds no improvement in pooled mean squared regret: better statistical fit need not yield better allocation welfare. The code and artifacts are available at https://github.com/KurbanIntelligenceLab/waiting-buys-two-moments.

arXiv AI Papershace 28 días

Quality-of-Transmission Estimation in Quantum Networks: Compute, Simulate, or Learn?

Future quantum networks will rely on control-plane decisions such as routing, scheduling, entanglement provisioning, purification, and memory allocation. Each decision depends on a timely and reliable estimate of the quality of the entanglement that a candidate path can deliver, with end-to-end fidelity as a central metric. Inspired by the optical-networking experience with quality-of-transmission (QoT) estimation, this article asks when a quantum controller should compute fidelity analytically, simulate it, or learn a surrogate model. The optical analogy is useful but incomplete: optical QoT estimation often predicts a scalar transmission margin, whereas quantum QoT estimation must account for probabilistic entanglement generation, random memory waiting times, decoherence, state consumption, and measurement constraints that can make fidelity a stochastic target. We propose a compute/simulate/learn framework for quantum QoT estimation and illustrate it with a simulation-based proof of concept. Our study shows that analytical composition can be sufficient in simple regimes, that simulation becomes necessary when stochastic memory effects shape the delivered fidelity distribution, and that lightweight learned surrogates can approximate simulator labels at much lower runtime cost for online control. We close with open challenges for deployment, including stochastic targets, sim-to-real transfer, data-generation cost, physics-informed learning, and generalization beyond individual paths to full network topologies.

arXiv AI Papershace 28 días

Self-Building Labs

Self-driving laboratories (SDLs) accelerate scientific discovery by automating experimental execution and optimization. AI agents can increasingly propose new experiments, but existing SDLs can only run the procedures they were built for. Adapting them to a new experiment still takes extensive manual engineering, which makes laboratory flexibility the bottleneck for scaling discovery. We introduce the self-building laboratory (SBL), which designs, configures, and operates its own laboratory setup given a high-level scientific goal. SBL starts from whatever already exists, from an empty room to a working SDL, and builds the missing capabilities: the lab layout, its digital twin, robot skills, and experimental workflows. We demonstrate the system working across different robots and setups, scaling from a single workstation to laboratories with several robots working together. We validate SBL's end-to-end capabilities through a real-world quantum-dot synthesis experiment. By shifting the role of human researchers from manually configuring and programming device automation to specifying scientific objectives, SBL makes scientific automation more accessible, flexible, and scalable. Project website: https://self-building-labs.github.io/

arXiv AI Papershace 28 días

ENFR: Evidence Networks with Flow-Matched References for Amortized Simulation-Based Model Inference

The evidence, {Z} = p(x | {M}), of a data-generating model {M} is a powerful tool in Bayesian frameworks: it enables model inference, model misspecification tests, and goodness-of-fit assessment as an alternative to standard discrepancy statistics, e.g. χ^2. While versatile, the evidence is notoriously difficult to compute, even when the likelihood is available. In both likelihood-based and simulation-based inference, estimating {Z} provides an immediate solution to high-dimensional goodness-of-fit or model misspecification tests: using {Z}(x) as the test statistic induces a minimum-volume level-α test. Such tests are essential to assess model fidelity, which is necessary to trust simulation-based parameter inference. Existing learned approaches largely target Bayes factors, which only measure evidence ratios. Instead, we provide accurate, fast, and amortized estimates of the absolute evidence. We present ENFR: Evidence Networks with Flow-matched References. Building on the Evidence Network framework of Jeffrey & Wandelt (2024), the proposed method first learns Bayes factors with respect to a flow-matched reference, from which the absolute evidence is recovered. We show improvement in estimation of {Z} over the flow-based baseline in all applications considered and the best performance of all density estimation methods considered in our benchmarks. We furthermore introduce and provide the proof for an architecture that jointly learns the individual evidences of a set of models \{{M}_i\}. We demonstrate the performance and scaling behavior of these approaches on data from a variety of scientific applications.

arXiv AI Papershace 28 días

Learning without relearning physical symmetry: an SO(3)-equivariant convolutional network (CNN) on the sphere

Many of the most important datasets in the physical sciences live natively on the sphere, and these data often carry no preferred position or orientation. Using methods that do not reflect this symmetry leads to far higher simulation requirements, which can be catastrophic for scientific analyses (forcing reliance on cheap, imperfect models that bias results). We present a novel spherical implementation of a gauge equivariant mesh architecture that is specifically designed for the Hierarchical Equal Area isoLatitude Pixelization ({}) of the sphere. The SO(3)-equivariant convolution is built from steerable filters, parallel transport and spin-weighted features. The architecture supplies the exact symmetry, so the network does not spend training data learning it. The convolution operations are constructed to give provably exact equivariance, given a band-limit. Our full CNNs can achieve SO(3)-invariance error at per-cent-level and lower, which is controlled through well-understood hyperparameters. On benchmarks, our technique gives the most accurate dense gradient regression and competitive cosmic microwave background foreground removal and denoising. The improved simulation efficiency matters most in simulation-based inference (SBI), where high-fidelity simulations are expensive and neural compressors require large training sets, so a fixed budget forces analyses with less accurate simulators. In cosmology lensing SBI, our technique yields the tightest posteriors at matched simulation count. This approach is a novel method that will enable new convolutional neural network analyses, including generative and inference tasks, for processes and data on the sphere.

arXiv AI Papershace 28 días

CocoRNA: Collective RNA Design with Cooperative Multi-agent Reinforcement Learning

Designing RNA sequences that reliably fold into specific secondary structures is essential for understanding their biological functions but remains a challenging computational problem. We propose CocoRNA, a cooperative multi-agent reinforcement learning framework for RNA inverse design. CocoRNA simplifies the design task by decomposing it into smaller sub-problems, each solved collaboratively by multiple agents. This approach reduces the complexity of the problem and improves the exploration of design policies. During training, a centralized critic uses global structural information to guide the agents, enabling them to jointly optimize their design strategies. As a result, CocoRNA learns high-quality RNA design policies that generalize effectively to unseen structures without additional training. Experiments on the Rfam dataset demonstrate that CocoRNA substantially outperforms state-of-the-art methods in both success rate and design speed. Further experiments on other biological sequence design tasks highlight the effectiveness and broad potential of CocoRNA for complex design tasks.

arXiv AI Papershace 28 días

Acceptance Is Not Speed: Length Inflation in Training-Free Lossy Speculative Decoding

Speculative decoding typically characterizes speedup by draft tokens accepted per verification round. Lossless verification preserves the target model's output distribution and thus expected completion length, making this metric a meaningful efficiency proxy. Relaxed (lossy) verification accepts tokens that lossless verification would reject, potentially altering that distribution. We identify a length inflation phenomenon: relaxed verification lengthens completions, primarily by extending reasoning traces, largely offsetting apparent gains in accepted tokens per round. We evaluate existing training-free relaxed verification rules on twelve target-drafter pairs against lossless verification on identical prompts, measuring completion length, verifier rounds, wall-clock time, and task accuracy. At each rule's most relaxed evaluated setting, relaxed verification on average accepts 1.34as many tokens per round but produces 1.54longer completions. For rules with higher acceptance lengths, tokens accepted only under relaxed verification tend to have low target-model probability, contributing to length inflation. For rules that reduce verifier rounds, accuracy typically drops substantially. Further analysis traces some failures to continued reasoning that exhausts the budget needed to deliver a final answer. Overall, accepted tokens per round alone is an unreliable measure of decoding speed under relaxed verification. Completion length and verifier rounds must also be reported to assess actual efficiency.

arXiv AI Papershace 28 días

Learning Personalized Memory Gating from Delayed One-Sided Feedback

Long-term memory enables language-model agents to personalize future interactions, but a finite memory bank cannot preserve every extracted fact. Existing memory gating policies are typically shared across users and therefore fail to account for user-specific patterns of future reuse. In this paper, we study memory gating at the fact level. We first propose a retrieval-based labeling strategy that labels each fact by whether it is later retrieved and incorporated into responses. We then formulate online memory gating as contextual apple tasting with delayed one-sided feedback, and propose Warm-Start UCB, which combines offline learning from existing data with online adaptation to the current user. Our theoretical analysis establishes a high-probability regret upper bound of {O}(Tεd{T}) when the delay window is at most O({T}), where T is the total number of rounds, ε is the initialization error, d is the dimension of the feature map, and {O}() hides constant and poly-logarithmic factors. The results of our experiment demonstrate that our method outperforms all baselines under different memory budgets and history lengths, establishing it as a promising personalized memory gating policy.

arXiv AI Papershace 28 días

Explainable Machine Learning Analysis of Temperature Effects on Mechanical Strength of Fiber-Reinforced High-Performance Concrete

Predicting the compressive strength of fiber-reinforced high-performance concrete subjected to temperature exposure is challenging because to the intricate interdependencies of mixture composition, fiber properties, curing conditions, and temperature. A data-driven framework to predict compressive strength utilizing 1,204 experimental records containing a diverse array of material designs and exposure situations. This study evaluates eight machine-learning models and demonstrate that ensemble approaches routinely surpass individual learners. Both gradient boosting and extreme gradient boosting exhibit superior performance on unseen data, each attaining a R^2 of 0.903. Gradient boosting produces the minimal root mean square error (6.67 MPa), whereas extreme gradient boosting achieves the lowest mean absolute error (3.97 MPa) and mean absolute percentage error (10.60%). The models are further interpreted utilizing Shapley additive explanations and partial dependence analysis, which reveal temperature as the primary factor influencing compressive strength, succeeded by fine aggregate, superplasticizer, cement content, water-to-binder ratio, and water content. Strength diminishes significantly with rising temperature, albeit the extent of deterioration is contingent upon the specific combination design. The best performing models are subsequently implemented in a Python-based graphical user interface for expedited prediction. Our findings offer a precise and comprehensible methodology for evaluating temperature-dependent compressive strength and facilitate the practical, data-driven design of fiber-reinforced high-performance concrete.

arXiv AI Papershace 28 días

Steering beyond Language: Improving Multilingual Training-Free Text Embeddings via Paired-Residual Subspace Removal

While deriving text embeddings directly from frozen LLMs has emerged as a promising direction, existing methods focus almost exclusively on English, leaving multilingual settings largely unexplored. In this work, we present the first systematic study of multilingual training-free text embeddings in LLMs. Our analysis reveals a language-conditioned embedding geometry in which semantically equivalent sentences remain misaligned across languages. We hypothesize that language-specific variation can be disentangled from semantic content to improve embedding quality. To this end, we propose Paired-Residual Subspace Removal (PRSR), a training-free inference-time intervention that steers LLM representations toward a more language-invariant semantic space. PRSR first constructs paired residuals from multilingual parallel sentences to capture language-specific deviations. It then estimates layer-wise low-rank subspaces from these residuals and suppresses the corresponding components in the last-token hidden states. We conduct more than 200 monolingual evaluations across 18 languages using MTEB and MMTEB, along with cross-lingual bitext mining between English and over 200 other languages. Empirical results demonstrate that PRSR consistently improves the performance of existing training-free baselines in both monolingual and cross-lingual settings across different LLMs.

arXiv AI Papershace 28 días

Beyond SAEs: Consistent Concept Discovery with Sparse Coding

Sparse autoencoders (SAEs) explain foundation model representations by decomposing activations into sparse combinations of learned dictionary atoms. However, the learned dictionaries can vary across training runs, limiting the reliability and reproducibility of SAE-based analyses. We propose Consistent Sparse Dictionary Learning (ConSDL), which replaces the standard linear encoder with per-sample sparse coding. This is motivated by our synthetic analysis showing that coefficients from a single linear encoder pass are suboptimal compared with those obtained by per-sample optimization, suggesting that sparse coding is a reliable mechanism for dictionary learning. Across 16 synthetic settings, ConSDL achieves near-perfect dictionary and coefficient recovery. These gains translate to state-of-the-art cross-seed consistency across four vision and language settings, where ConSDL improves dictionary and coefficient consistency by 17.6% and 35.9%, respectively, over the average of six SAE baselines.

arXiv AI Papershace 28 días

Task-aware Kernel Stein certificates for Rényi differential privacy

Rènyi differential privacy, based on Rènyi divergence, has become a notion of choice for privacy guarantees. However, outside the Gaussian setting, Rènyi divergence can be difficult to compute. In particular, Rènyi differential privacy guarantees that exploit task-specific information, as in Rènyi Pufferfish privacy, can be challenging. Here we use kernel Stein discrepancies based on escort distributions to provide certificates for Rènyi differential privacy. By designing the kernel to focus on the relevant privacy directions, we also derive task-aware privacy certificates. We provide exact identities for Gaussian and Laplace mechanisms and bounds for exponential mechanisms, with separate task-aware guarantees. A real data set example illustrates how the protected comparison set and the released subspace jointly determine the resulting certificates.

arXiv AI Papershace 28 días

FuTransformer: FP8 prefill and INT4 decode for Llama-style inference on Hopper

Transformer prefill reuses weights across tokens and is dominated by matrix multiplication and activation data movement; single-token decode has limited reuse and is dominated by weight and KV-cache reads. We present FUTRANSFORMER, a CUDA implementation of a Llama-style Transformer block for NVIDIA Hopper GPUs. It applies CODA's GEMM-plus-epilogue approach to inference, adding direct KV-cache placement, folding the fixed RMSNorm gain into weights, writing FP8 output directly with delayed scaling, and supporting prefill without padding. Decode uses INT4 projection weights and an INT4 KV-cache copy. Weights and keys follow Tensor Core fragment layouts for direct dequantization into MMA operands without full intermediate tiles. A block-diagonal Hadamard transform reduces cache quantization error from outlier channels. On one H100, prefill is up to 1.48x faster than compiled PyTorch FP8 and reaches 1.29 PFLOP/s. For gate/up projection with SwiGLU at the 8B shape, our BF16 path is 1.13x faster than CODA. Our FP8 path is 2.02-2.18x faster than the evaluated BF16 CODA path. Across 8B and 70B shapes at batches 1-32, INT4 decode is 1.3-2.4x faster than the faster of PyTorch's BF16 and INT4 blocks at each point: 2.1-3.3x faster than compiled, CUDA-graphed BF16 and 1.3-6.3x faster than the same block using PyTorch's INT4 projection kernel, which targets a single query row and loses to BF16 at batch 32. It is also 31-51% faster than our FP8 path. Complete Llama-3.1-8B decode takes 2.8 ms per step at batch one, versus 8.1 ms for the compiled transformers implementation. Decoding every WikiText-2 token through the INT4 weight path raises perplexity from 6.24 to 7.23 with round-to-nearest weights or 6.99 with GPTQ in the same format; the rotated INT4 cache adds 0.20. The kernels match a quantized reference computation within 0.001 perplexity.

arXiv AI Papershace 28 días

DrugHarness: An Evolvable Agent Harness for Computational Drug Discovery

Computational drug discovery requires agents to compose scientific operations and adapt to changing evidence and constraints. Here we introduce DrugHarness, an evolvable agent harness coupling composable scientific execution with conditional skill induction. Its environment integrates over 80 scientific operations, biomedical resources and task-specific code, preserving associations among candidates, results and artifacts. From execution trajectories and outcome feedback, DrugHarness induces action hypotheses with observable applicability conditions, recommended actions and supporting evidence. An independent review agent evaluates candidate skills derived from these hypotheses through source verification and, when needed, targeted execution trials. Admitted skills guide subsequent tasks and are revised through feedback. Evaluation on MolBench and SMDD-Bench demonstrates capabilities in molecular screening, optimization and constrained design. Without evolution, DrugHarness exceeds reported MolClaw-CC results by 10.8 percentage points in affinity-comparison accuracy and 55% in mean top-three active hits on MolBench. Retrospective evaluation on skill-development tasks shows that evolution increases Qwen's affinity-comparison accuracy from 62.2% to 81.1% and optimization success from 79.5% to 87.2%. In a prospective HPK1 study, DrugHarness achieves a more favorable median docking score than Biomni among system-specific candidates. A synthesized compound achieves a cellular IC50 of 14.19 nM, a 2.64-fold potency improvement over the best input reference, with activity competitive with two selected compounds designed by experienced medicinal chemists. These results support conditional skill evolution for scientific agents and demonstrate a workflow connecting computational drug design with experimental validation.