arXiv subjects

Kilian Q. Weinberger

Publications and source records attributed to Kilian Q. Weinberger.

At least 19 recordsLinked to original sources

arXiv2026

$π$-CoT: Prolog-Initialized Chain-of-Thought Prompting for Multi-Hop Question-Answering

Chain-of-Thought (CoT) prompting significantly enhances large language models' (LLMs) problem-solving capabilities, but still struggles with complex multi-hop questions, often falling into circular reasoning patterns or deviating from the logical path entirely. This limitation is particularly acute in retrieval-augmented generation (RAG) settings, where obtaining the right context is critical. We introduce Prolog-Initialized Chain-of-Thought ($π$-CoT), a novel prompting strategy that combines logic programming's structural rigor with language models' flexibility. $π$-CoT reformulates multi-hop questions into Prolog queries decomposed as single-hop sub-queries. These are resolved sequentially, producing intermediate artifacts, with which we initialize the subsequent CoT reasoning procedure. Extensive experiments demonstrate that $π$-CoT matches or outperforms standard RAG and in-context CoT on multi-hop question-answering benchmarks, with the largest gains on questions for which retrieval surfaces the necessary evidence.

cs.CL↗

arXiv2026

VETNET: Assembling Benchmark Datasets for AI-Driven Veterinary Innovation

VETNET represents an ecosystem of live benchmark datasets and evaluation frameworks designed to accelerate AI-driven innovation in animal science and veterinary medicine through standardized, high-quality datasets and multi-institutional collaboration across academic and non-academic sectors. This framework addresses the gap between AI advances in human medicine and the fragmented state of veterinary AI development.

cs.AI↗

arXiv2026

Co-LMLM: Continuous-Query Limited Memory Language Models

Externalizing knowledge in LLM pre-training is a promising avenue to achieve higher performance at smaller scales, control knowledge use, and overall increase model transparency. We propose continuous-query limited memory language models (Co-LMLM), an LLM that interleaves flexible vector retrieval queries with next-token predictions, and is pre-trained to copy knowledge returned from the KB, rather than memorize it. Co-LMLM is pre-trained with a scalable approach that jointly trains a knowledge-externalizing LLM, induces its knowledge base, and learns an expressive continuous retrieval mechanism. Across pre-training at multiple model scales, Co-LMLM outperforms prior knowledge-externalizing and vanilla LLMs in both perplexity and factual precision. At 360M scale, this includes lower perplexity than models pre-trained on 40$\times$ more data, and SimpleQA-verified performance that is in line with gpt-4o-mini and higher than Claude Sonnet 4.5.

cs.CL↗

arXiv2026

PhantomEnvironments: Training LLM Agents in Fictional Worlds

Training LLM agents with reinforcement learning (RL) is bottlenecked by environments, which must provide verifiable rewards, support long-horizon interaction, and scale cheaply. Existing approaches rely on costly human-curated data or on LLM-generated environments that risk hallucinations and benchmark contamination. We show that LLMs can instead be trained into capable search agents using synthetic environments generated entirely by rules, whose generation requires no LLM and has zero marginal cost. We build PhantomEnvironments, multi-turn RL environments from fictional worlds, where agents must search a corpus of templated articles to answer multi-hop questions. Despite sharing no facts with the real world, these strikingly simple environments yield agents that transfer to real-world multi-hop search benchmarks, often outperforming real-world training data on newer benchmarks. Trained agents generalize to unseen fictional universes, and Qwen models learn to scale their search budget roughly linearly with question difficulty, suggesting emergent search scaling from environment interaction alone. Ablating environment complexity reveals that hop count drives transfer more than constraints or comparisons: even the simplest rule-generated environments are a surprisingly effective, free resource for training generalizable LLM agents.

cs.LG↗

arXiv2026

MoRE: Mixture of Reused Experts

Mixture-of-Experts (MoE) architectures decouple model capacity from computational cost, yet incur high memory footprints as parameters grow linearly with the number of experts. Recurrent Transformers achieve parameter efficiency by reusing layer weights, but typically lack the capacity for competitive language modeling. We propose Mixture of Reused Experts (MoRE), a hybrid that shares expert pools across groups of adjacent layers. Each layer retains its own router but selects from a larger shared pool, expanding the diversity of routing combinations without additional parameters. To enable shared experts to distinguish between layers, we introduce lightweight learnable depth embeddings that condition each layer's input before routing. Experiments across three model scales (114M-1.15B parameters) show that MoRE consistently achieves lower perplexity and stronger downstream performance than standard MoEs and state-of-the-art weight-sharing architectures at matched compute and parameter budgets, with only minimal modifications to existing MoE implementations.

cs.LG↗

arXiv2026

Co-Evolving Structured Knowledge and Reasoning in Language Models

Retrieval-augmented methods improve factual accuracy by grounding language models in external knowledge, but retrieving over unstructured text often introduces irrelevant context and offers limited control over the retrieved information. Structured knowledge bases offer a more controllable alternative, yet they are expensive to construct and often brittle to reason over. To address these limitations, we propose KBevo: a co-evolving framework that jointly learns to construct a structured knowledge base and reason over it for knowledge-intensive question answering. By optimizing both components end-to-end with QA outcome rewards, our method enables reasoning success to directly improve the quality of the constructed knowledge base. This leads to larger, better-connected knowledge structures with higher answer reachability, while also improving compositional factual reasoning and controllability compared to standard retrieval baselines.

cs.CL↗

arXiv2026

Electron-affinity difference distributions as an organizing principle for superconductivity, enabling the discovery of PtPb$_3$Bi

Predicting the superconducting transition temperature ($T_c$) from crystal structure and composition remains a central challenge in condensed-matter physics, reflecting the absence of a broadly predictive framework connecting microscopic bonding to macroscopic quantum behavior. Here, we introduce $\mathcal{GP}$-$T_c$, an interpretable, structure- and chemistry-aware Gaussian process model that enables uncertainty-quantified $T_c$ prediction from experimentally accessible inputs. By encoding local bonding environments as graphlet histograms, we find that the predictive space collapses to a compact set of descriptors: the distribution of electron-affinity (EA) differences between neighboring atoms, together with interatomic distances and simple elemental features, suffices to predict $T_c$ across disparate superconducting families---identifying an overlooked chemical control parameter that underscores the essential role of local structure beyond composition-only approaches. Our results demonstrate that the EA differences serves as an accessible window into electronic structure providing a mechanism-agnostic physical basis that captures $T_c$ across conventional and unconventional families, including doped charge transfer insulators. $\mathcal{GP}$-$T_c$ reproduces the experimentally reported $T_c$ range of the infinite-layer nickelate Nd$_{0.8}$Sr$_{0.2}$NiO$_2$, and we predict and experimentally confirm superconductivity in stoichiometric PtPb$_3$Bi ($T_c \approx 3$~K). To facilitate broad community use, $\mathcal{GP}$-$T_c$ is made available through a web interface for crystal-structure-based prediction, and the same framework identifies additional high-priority superconducting candidates---including SrNiO$_2$ and K(PRh)$_2$---that provide concrete targets for ongoing and future experimental exploration.

cond-mat.supr-con↗

arXiv2026

Optimize Your Sampling: Tuned Diffusion Sampling with Bayesian Optimization

Sampling from a diffusion model typically requires many forward passes through a large neural network, making generation computationally expensive. While much work has focused on efficient solvers and samplers, comparatively little attention has been paid to selecting the sampling timesteps themselves. A recent line of work optimizes theoretically derived surrogates for sample quality rather than the quality metric itself. We propose Optimizing Your Sampling (OYS), which instead treats timestep selection as a black-box optimization problem, optimizing the target metric directly with Bayesian optimization. OYS outperforms both the default schedules and those of Align Your Steps on text-to-image generation, and improves over the default schedules on inpainting and other image tasks, in both quantitative and human evaluations. OYS requires no additional training, is applicable even to distilled models, and improves both simple and sophisticated samplers such as Euler and DPM-Solver++. A 5-step OYS schedule retains 89%-94% of the quality of a 50-step schedule while reducing inference cost by 10x.

cs.LG↗

arXiv2026

Benchmark Datasets for Lead-Lag Forecasting on Social Platforms

Social and collaborative platforms emit multivariate time-series traces in which early interactions -- such as views, likes, or downloads -- are followed, sometimes months or years later, by higher impact like citations, sales, or reviews. We formalize this setting as Lead-Lag Forecasting (LLF): given an early usage channel (the lead), predict a correlated but temporally shifted outcome channel (the lag). Despite the ubiquity of such patterns, LLF has not been treated as a unified forecasting problem within the time-series community, largely due to the absence of standardised datasets. To anchor research in LLF, here we present two high-volume benchmark datasets: arXiv (accesses -> citations of 2.3M papers) and GitHub (pushes/stars -> forks of 3M repositories). Our datasets provide ideal testbeds for lead-lag forecasting, by capturing long-horizon dynamics across years, spanning the full spectrum of outcomes, and avoiding survivorship bias in sampling. We documented all technical details of data curation and cleaning, verified the presence of lead-lag dynamics through statistical and classification tests, and benchmarked parametric and non-parametric baselines for regression. Our study establishes LLF as a novel forecasting paradigm and lays an empirical foundation for its systematic exploration in social and usage data.

cs.LG↗

arXiv2026

Self-Augmenting Retrieval for Diffusion Language Models

Discrete diffusion language models generate text by iteratively denoising an entire response in parallel. At each step, they predict tentative tokens for every masked position, committing the confident predictions to the output and discarding the unconfident ones. We show that the discarded tokens are in fact a useful lookahead signal for retrieval-augmented generation: even low-confidence tokens often surface salient entities early in the denoising trajectory, enabling retrieval of stronger evidence before the output is finalized. We exploit this through Self-Augmenting Retrieval for Diffusion Language Models (SARDI), a dynamic RAG framework that uses these lookahead tokens to guide retrieval during denoising. SARDI is training-free, retriever-agnostic, and applicable to any reasoning-capable discrete diffusion language model. Across five multi-hop QA benchmarks, SARDI outperforms current training-free diffusion and autoregressive retrieval baselines at up to $8\times$ higher throughput.

cs.CL↗

arXiv2026

Music Transcription with (Almost) No Supervision

Competitive music transcription models require large amounts of paired audio-score data, which is scarce due to collection costs, alignment difficulty, and copyright restrictions. Meanwhile, vast quantities of unpaired audio recordings and symbolic scores are freely available but have gone unused. We adopt a cycle-consistent translation framework in which a small amount of paired data acts as a minimal anchor, unlocking the full potential of the unpaired pool. We find that: unpaired data yields surprisingly large gains, especially under limited supervision; unpaired audio contributes more than unpaired scores; incorporating unlabeled audio from a new instrument during training improves transcription for that instrument without any paired supervision. Together, these results suggest that scaling unpaired data offers a practical path toward high-quality transcription for instruments where labeled data remains scarce.

cs.SD↗

arXiv2026

Prescriptive Scaling Laws for Data Constrained Training

Training compute is increasingly outpacing the availability of high-quality data. This shifts the central challenge from optimal compute allocation to extracting maximum value from limited data. The widely adopted Chinchilla scaling law assumes every training token is unique. This limits its ability to guide pretraining decisions in data-constrained regimes. We model the excess loss under repetition with a simple additive overfitting penalty and find that it accurately describes model behavior. Our scaling law yields qualitatively new compute-optimal allocation advice. Beyond a point, further repetition is counterproductive and compute is better spent on model capacity. We show that following our law's recommended configuration improves performance in data-constrained regimes. Finally, because our one-parameter form isolates overfitting in a single coefficient, it enables direct comparison across training configurations. As a case study, we show that strong weight decay ($λ=1.0$) reduces this coefficient by approximately 70%, providing a scaling-law explanation for recent findings that optimal weight decay in data-constrained regimes is an order of magnitude larger than standard practice.

cs.LG↗

arXiv2026

Adaptive Moments are Surprisingly Effective for Plug-and-Play Diffusion Sampling

Guided diffusion sampling relies on approximating often intractable likelihood scores, which introduces significant noise into the sampling dynamics. We propose using adaptive moment estimation to stabilize these noisy likelihood scores during sampling. Despite its simplicity, our approach achieves state-of-the-art results on image restoration and class-conditional generation tasks, outperforming more complicated methods, which are often computationally more expensive. We provide empirical analysis of our method on both synthetic and real data, demonstrating that mitigating gradient noise through adaptive moments offers an effective way to improve alignment.

cs.LG↗

arXiv2026

Learning from Synthetic Data Improves Multi-hop Reasoning

Reinforcement Learning (RL) has been shown to significantly boost reasoning capabilities of large language models (LLMs) in math, coding, and multi-hop reasoning tasks. However, RL fine-tuning requires abundant high-quality verifiable data, often sourced from human annotations, generated from frontier LLMs, or scored by LLM-based verifiers. All three have considerable limitations: human-annotated datasets are small and expensive to curate, LLM-generated data is hallucination-prone and costly, and LLM-based verifiers are inaccurate and slow. In this work, we investigate a cheaper alternative: RL fine-tuning on rule-generated synthetic data for multi-hop reasoning tasks. We discover that LLMs fine-tuned on synthetic data perform significantly better on popular real-world question-answering benchmarks, despite the synthetic data containing only fictional knowledge. On stratifying performance by question difficulty, we find that synthetic data teaches LLMs to compose knowledge -- a fundamental and generalizable reasoning skill. Our work highlights rule-generated synthetic reasoning data as a free and scalable resource to improve LLM reasoning capabilities.

cs.LG↗

arXiv2026

Stop-Think-AutoRegress: Language Modeling with Latent Diffusion Planning

The Stop-Think-AutoRegress Language Diffusion Model (STAR-LDM) integrates latent diffusion planning with autoregressive generation. Unlike conventional autoregressive language models limited to token-by-token decisions, STAR-LDM incorporates a "thinking" phase that pauses generation to refine a semantic plan through diffusion before continuing. This enables global planning in continuous space prior to committing to discrete tokens. Evaluations show STAR-LDM significantly outperforms similar-sized models on language understanding benchmarks and achieves $>70\%$ win rates in LLM-as-judge comparisons for narrative coherence and commonsense reasoning. The architecture also allows straightforward control through lightweight classifiers, enabling fine-grained steering of attributes without model retraining while maintaining better fluency-control trade-offs than specialized approaches.

cs.CL↗

arXiv2025

Detecting Out-of-Distribution Objects through Class-Conditioned Inpainting

Recent object detectors have achieved impressive accuracy in identifying objects seen during training. However, real-world deployment often introduces novel and unexpected objects, referred to as out-of-distribution (OOD) objects, posing significant challenges to model trustworthiness. Modern object detectors are typically overconfident, making it unreliable to use their predictions alone for OOD detection. To address this, we propose leveraging an auxiliary model as a complementary solution. Specifically, we utilize an off-the-shelf text-to-image generative model, such as Stable Diffusion, which is trained with objective functions distinct from those of discriminative object detectors. We hypothesize that this fundamental difference enables the detection of OOD objects by measuring inconsistencies between the models. Concretely, for a given detected object bounding box and its predicted in-distribution class label, we perform class-conditioned inpainting on the image with the object removed. If the object is OOD, the inpainted image is likely to deviate significantly from the original, making the reconstruction error a robust indicator of OOD status. Extensive experiments demonstrate that our approach consistently surpasses existing zero-shot and non-zero-shot OOD detection methods, establishing a robust framework for enhancing object detection systems in dynamic environments.

cs.LG↗

arXiv2025

$Q\sharp$: Provably Optimal Distributional RL for LLM Post-Training

Reinforcement learning (RL) post-training is crucial for LLM alignment and reasoning, but existing policy-based methods, such as PPO and DPO, can fall short of fixing shortcuts inherited from pre-training. In this work, we introduce $Q\sharp$, a value-based algorithm for KL-regularized RL that guides the reference policy using the optimal regularized $Q$ function. We propose to learn the optimal $Q$ function using distributional RL on an aggregated online dataset. Unlike prior value-based baselines that guide the model using unregularized $Q$-values, our method is theoretically principled and provably learns the optimal policy for the KL-regularized RL problem. Empirically, $Q\sharp$ outperforms prior baselines in math reasoning benchmarks while maintaining a smaller KL divergence to the reference policy. Theoretically, we establish a reduction from KL-regularized RL to no-regret online learning, providing the first bounds for deterministic MDPs under only realizability. Thanks to distributional RL, our bounds are also variance-dependent and converge faster when the reference policy has small variance. In sum, our results highlight $Q\sharp$ as an effective approach for post-training LLMs, offering both improved performance and theoretical guarantees. The code can be found at https://github.com/jinpz/q_sharp.

cs.LG↗

arXiv2025

Pre-training Limited Memory Language Models with Internal and External Knowledge

Neural language models are black-boxes--both linguistic patterns and factual knowledge are distributed across billions of opaque parameters. This entangled encoding makes it difficult to reliably inspect, verify, or update specific facts. We introduce Limited Memory Language Models (LMLM), a new class of language models that externalizes factual knowledge to external database during pre-training rather than memorizing them. Our pre-training approach strategically masks externally retrieved factual values from the training loss, thereby teaching the model to perform targeted lookups rather than relying on memorization in model weights. Our experiments demonstrate that LMLMs achieve competitive performance compared to significantly larger LLMs on standard benchmarks, while offering the advantages of explicit, editable, and verifiable knowledge bases.

cs.CL↗