Machine Learning
When is a large language model a good calibration agent? Physics-labeled prompting for budgeted engineering simulator calibration
Ruo-Qian Wang
Calibrating expensive engineering simulators requires tuning model parameters to match reference data, a process heavily constrained by computational costs. This study investigates whether Large
Language Models (LLMs), conditioned on physical diagnostic descriptions of simulation errors, can propose informative parameter updates more efficiently than conventional derivative-free optimizers. We test this on a cylinder-wake Large-Eddy Simulation and a damped-oscillator inverse problem. Physics-labeled
prompts are evaluated against four text ablations (removed, anonymized, padded, misdirected) and standard optimizers (Nelder-Mead,
Bayesian optimization, CMA-ES, and random search). Results demonstrate a strong early semantic advantage: the first physics-informed LLM proposal improves the initial design in 23 of 25 trials. After five evaluations, the median calibration error is 21.9 times lower than physics-free controls. However, this advantage is transient - disappearing by fifteen evaluations - and inherent LLM decoder variability yields a 9.8-fold performance spread. To address this, we introduce a hybrid workflow that uses the LLM as a warm-start, passing accumulated evaluations to a conventional optimizer. This two-stage numerical continuation policy reaches target accuracy in just 9 simulator runs, outperforming the LLM alone (12 runs), Nelder-Mead (17 runs), and
Bayesian optimization (>60 runs). Supported by sensitivity analysis validating the test cases, this hybrid physics-labeled LLM scheme proves highly effective as a calibration
agent under strict evaluation budgets.
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Machine Learning
FlowBudget: Training-Free Sampling-Budget Estimation for Flow Matching Models
Zahra Dehghani, Pablo Piantanida and Mohammadhadi Shateri
Sampling from continuous flow-based generators such as flow matching models requires numerical ODE or SDE integration, making inference cost depend on the number of function evaluations (NFEs). In practice, the sampling budget is inherited from prior work or selected through expensive FID-versus-NFE sweeps, using FID to assess image-generation quality, requiring sample generation and evaluation at multiple budgets. This makes sampling-budget selection dependent on repeated empirical evaluation. We therefore ask a complementary question to solver design and timestep allocation: for a fixed pretrained model and solver, what numerical resolution is sufficient? We introduce FLOWBUDGET, a training-free
estimator of solver-relative sampling complexity. Using simulation-free interpolation probes of the learned dynamics, FLOWBUDGET normalizes the leading one-step discretization error by the motion, estimates its coefficient from interpolation probes, and maps a numerical tolerance to a step budget using the solver order. We derive
estimators for numerical solvers in flow~matching sampling, namely Euler and Heun for ODE sampling and additive-noise Euler–Maruyama for SDE sampling, and connect the ODE coefficients to terminal integration error. Experiments on SiT, FlowDCN and Rectified Flow models, spanning flow-model architectures and formulations, test whether FLOWBUDGET can estimate the NFE budget without generating samples at multiple budgets or performing an FID-versus-NFE sweep. The code is available at https://github.com/Yasaman-dt/FlowBudget
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Machine Learning · Cross-listed from cs.CL
Exploring the Design Space of Permutation Diffusion LLMs
Zhe Xu, Mingfu Liang, Kavosh Asadi et al. (+16 more)
Permutation generation with
language models requires both text-conditioned ranking and a global one-to-one assignment between candidates and output positions. We study this problem through three
diffusion-LLM parameterizations: hard-assignment prediction over shuffled candidate-index sequences, soft-assignment prediction over doubly
stochastic matrices, and direct ordering-score prediction followed by sorting. The three families place permutation constraints at different stages of prediction and decoding and therefore support different training objectives and sampling procedures. We evaluate these designs on recommendation reranking across three Amazon domains with candidate sets of size 10 and 20. At one function evaluation, the hard- and soft-assignment variants achieve Recall@1 comparable to a constrained masked-
diffusion baseline, whereas direct ordering-score prediction guarantees valid permutations without Hungarian assignment or Sinkhorn normalization. Additional function evaluations do not consistently improve ranking quality, and their effect depends strongly on the state representation and training objective. These results show that corruption, prediction parameterization, objective, and decoder should be designed jointly for permutation
diffusion with
language-model denoisers.
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All authors Zhe Xu, Mingfu Liang, Kavosh Asadi, Jean-Pascal Billaud, Tianyi Chen, Yanhui Guo, Christina Huang, Baekjin Kim, Jimmy Kim, Yufei Li, Daqi Sun, Jiachen Sun, Dian Yu, Zaiwei Zhang, Kaushik Rangadurai, Frank Shyu, Sandeep Pandey, Xi Liu, Luke Simon
Machine Learning
Token Utility for On-Policy Distillation via Local Trust-Region Optimization
Narayanan Sadagopan, Yilan Chen and Vijay Lingam
Token-selection methods for on-policy
distillation (OPD) prioritize student-visited positions using diverse signals, including uncertainty, teacher-student disagreement, and mismatch direction. We instead derive
token importance from the
distillation objective itself: how much can each position's loss decrease under an equal local KL budget on the student's predictive distribution? The answer is the utility $s_t=g_t^\top F_t^\dagger g_t$, where $g_t$ is the logit gradient and $F_t$ is the categorical Fisher
matrix. For reverse-KL it equals the student-weighted variance of the student-teacher log-probability ratio, and for forward-KL it equals the Pearson $\chi^2$ divergence, so the appropriate utility follows from the choice of objective. On shared training checkpoints, several independently motivated criteria, including student
entropy, KL disagreement, and TIP, concentrate their importance on nearly the same positions as the derived utility at a 50% selection fraction, while diverging at stricter fractions and for direction-specific criteria. We instantiate the utility as Fisher Utility Weighting (FUW), a continuous, mean-normalized
token weighting. Across seven mathematical
reasoning benchmarks and three Qwen3 student-teacher pairs, FUW improves over matched uniform OPD under both reverse-KL (1.35-4.0 macro points) and forward-KL (1.08-2.71 macro points), and is competitive with existing selective methods using a single closed-form score derived from the training objective.
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Machine Learning · Cross-listed from cs.CL
Following the Flow the Law Requires: Training Voice Agents to Transfer to Unseen Regulated Procedures in Debt Collection
Petmongkon Pornpichitsuwan, Krittin Pachtrachai and Touchapon Kraisingkorn
Voice
agents built on large
language models (LLMs) now handle customer calls, but in regulated applications completing the task is not enough: the
agent must follow a conversational flow set by law. In debt collection, it must confirm it is speaking to the debtor before mentioning the debt, identify itself and the creditor, state the amount, and avoid prohibited
language. Every creditor turns these rules into its own procedure and revises it. We ask whether a small, self-hosted policy can be trained once and then follow regulated procedures it has never seen. One machine-readable specification per deployment, FlowSpec, generates the policy instruction, gates the tools, supplies the supervision and defines the tests; the
agent speaks only approved catalogue sentences. We fine-tune a 9-billion-parameter model on 2,506 conversations from 297 randomized procedures and evaluate a Thai outbound-call
agent on four unseen deployment procedures (three debt collection, one non-debt), one from a wholly withheld lineage. Documented checks, fixed by the procedure, rise from 67–71 percents to 93–100 percents, while grounded checks, fixed by the conversation, already pass at 97–100 percents before training; scenario pass rate rises from 15/43 to 40/43. An audit of the shared specification finds 11 defects, 3 of which its own metric did not expose.
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Machine Learning
Do Perturbation Predictors Learn Gene Interactions? Diagnosing Extrapolation in Agentic Screening
Ziyuan Gao
High-throughput perturbation screens increasingly use machine-learning models to predict the effects of gene combinations that were never measured. A difficult case arises when both genes in a test pair were seen individually during training, but their combination was not. In this setting, standard OOD methods often fail because neither gene appears unfamiliar on its own. We therefore compare each model prediction with a simple additive prediction obtained by summing the two observed single-gene effects. The difference between them, which we call additive disagreement (AD), measures how much extra interaction effect the model introduces for an unseen combination. Across eight prediction methods and three Perturb-seq
datasets, specialised neural predictors do not consistently outperform this simple additive baseline. More importantly, predictions with larger deviations from the additive baseline tend to have larger errors. Conventional output-based and
embedding-based confidence signals are inconsistent across
datasets and models, whereas AD remains informative across all evaluated compositional settings. We further study how this signal can guide decisions in an agentic perturbation-screening workflow. The code is available at https://github.com/zygao930/OOD.
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Machine Learning
Do Vision CIL Methods Transfer to Protein? A Diagnostic Benchmark of Frozen Protein Encoders
Ziyuan Gao
Protein function annotation operates over an expanding label space, making class-incremental learning (CIL) a natural framework for incorporating newly discovered functions without full retraining. Yet existing CIL methods have been developed largely in
vision and have not been systematically evaluated over frozen
protein representations. We conduct a controlled
benchmark of nine representative CIL methods across five sequence-, structure-, and sequence–structure-based
protein encoders and two enzyme function
datasets at different scales, while keeping the encoders frozen and evaluation settings consistent across representations. We find that no method transfers reliably across encoders, and that these failures persist across alternative phase constructions. Diagnostic analyses reveal that this instability arises from weak gradient-based stability signals, substantial heterogeneity in
embedding geometry, and covariance assumptions whose appropriate capacity changes with both
dataset scale and encoder. These findings suggest that the representation itself should be treated as a central component of continual-learning design rather than a passive feature extractor. More generally, reliable
protein CIL will require encoder-aware methods that adapt their statistical assumptions and capacity to the geometry of the representation on which they operate. Code is available at https://github.com/zygao930/ProteinCIL.
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Machine Learning
Inverse Reasoning Models for Efficient Post-Training and Verification from Answer-Only Data
Eric O. Korman
Post-training
reasoning LLMs often requires making a tradeoff between costly supervision and compute inefficiency: supervised finetuning typically requires
reasoning traces, which is data inefficient since in many applications one only has
prompt-answer tuples and lacks the groundtruth chain-of-thought (CoT) sequence. On the other hand, reinforcement learning (with verifiable rewards, for example) can operate without CoT data but it is much more compute-inefficient since it requires multiple autoregressive completions per optimization step, none of which are guaranteed to give a non-zero policy gradient. In this work we explore a middleground, a self-
distillation technique that uses answer-only data, treating CoT as latent variables. This relies on training a partner “inverse
reasoning LLM" that generates the original's
reasoning traces conditioned on the answer. The inverse model is trained once and reused across incoming batches of answer-only data, with all generation happening offline and up front, making the approach particularly suited to continual post-training. Using Qwen3-0.6B on the Countdown and GSM8K tasks, we show that after GRPO training has saturated, a single offline
distillation round from the inverse model roughly doubles pass@1 on hard
prompts and, on Countdown, outperforms rejection-sampling self-
distillation on every hard-tail metric at every mix ratio (with smaller gains on GSM8K); rejection sampling by construction has no signal on problems the model never solves on its own. Continued GRPO on the fresh data retains an edge at hard pass@1 but trails
distillation at pass@8 and pass@32 while regenerating rollouts at every step. As an added bonus we see that the inverse model has a second application as an accurate verifier of correctness. When used for best-of-$n$ selection at test time, it raises selection accuracy on Countdown from 0.753 (majority voting) to 0.969.
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Machine Learning
Lotus: Learning to Understand Time-series by Learning to Forecast
Van Dai Do, Huu Hiep Nguyen, Minh Hoang Nguyen et al. (+2 more)
Time-series
language models typically align numerical signals with
language using labels, captions, or question-answer pairs. Although such supervision encourages linguistic representations, it does not explicitly require them to preserve information about how the underlying time-series signal evolves. We introduce forecast grounding, a pretraining principle that requires
language-aligned time-series representations to remain predictive of the future
evolution before they are adapted to downstream tasks. We instantiate this principle in LOTUS, which divides each time-series channel into non-overlapping patches and maps them into the LLM
embedding space. It then predicts the next patch from the LLM hidden states of the time-series
tokens, encouraging the learned representation to retain temporal information. To capture both temporal changes and periodic patterns, we also propose a temporal-spectral patch representation that combines each raw time-series patch with its spectral representation before mapping it into the LLM
embedding space. Across three
language model backbones and six downstream evaluation
datasets, LOTUS achieves the best average performance with minimal trainable parameters, reaching 59.91% accuracy and outperforming the strongest matched baseline by 3.36%. Our representation analyses further show that LOTUS uses the numerical input and preserves temporal structure in its learned patch representations. These results establish forecast grounding as a promising pretraining principle, enabling compact time-series
language models to outperform models 25 to 50 times their size on TSRBench.
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All authors Van Dai Do, Huu Hiep Nguyen, Minh Hoang Nguyen, Manh Nguyen, Hung Le
Machine Learning · Cross-listed from physics.soc-ph
Strategic Governance of AI Models in Earth Science
Makoto Kelp, Amirhossein Arzani, Patricia Castellanos et al. (+6 more)
AI foundation models pretrained on weather and
climate data are increasingly fine-tuned to Earth science tasks well beyond weather forecasting. Their development and adoption are outpacing the scientific community's ability to evaluate them. These models are judged almost entirely by
benchmark skill metrics, which measure how closely a forecast reproduces a reference product but not whether a model represents the physical processes governing the system it predicts. Forecast skill and physical reliability are therefore distinct properties. The distinction is most consequential under the nonstationary conditions of a changing
climate for which these models were never trained. We identify five priorities for the physical evaluation of AI models in Earth science from task-specific emulators to foundation models, spanning training data, fine-tuning, behavioral testing, mechanistic interpretability, and output validation. We recommend three activities for the coming decade: 1) open AI-ready evaluation
datasets, 2) a shared reporting standard for physics-based evaluation, and 3) a dedicated research program on the safety of these models.
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All authors Makoto Kelp, Amirhossein Arzani, Patricia Castellanos, Paul Griffiths, Ivan Higuera-Mendieta, Manuel Perez-Carrasco, Viral Shah, Patrick Obin Sturm, James Weber
Machine Learning · Cross-listed from math.DS
Nonlocal Hamiltonian Dynamics on Sparse Lévy Graphs: Spectral Analysis and Multimodal Sampling
Miaolei Zheng, Ting Gao and Jinqiao Duan
We develop a sparse graph method for transporting probability mass toward
multimodal target distributions through damped nonlocal
Hamiltonian dynamics. The formulation combines logarithmic-mean mobility with symmetric Lévy-type interaction weights, coupling the evolving density to an edge momentum field. A graph constructed from nearest-neighbor connections and sampled long-range edges provides direct mass exchange between spatially separated regions. Once the graph is constructed, the density
evolution is deterministic, and each update costs linear in the number of nodes and the long-range sampling budget. Linearization around the target distribution yields a damped oscillator governed by a weighted graph
Laplacian. Its spectrum characterizes the interaction between nonlocal connectivity and inertia, with the Lévy exponent alpha tuning the nonlocal connectivity: the spectral gap determines the optimal asymptotic damping, while the largest
eigenvalue governs the time-step stability. Experiments on synthetic
multimodal distributions demonstrate improved mode balance and more stable mode coverage relative to first-order and MCMC baselines. The resulting framework provides a sparse implementation of nonlocal inertial density transport for sampling problems with low-dimensional spatial structure.
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Machine Learning
Least Squares for Time Series Forecasting
Weiu-qiou Ciang, Yuzhou Hong and Sherry Chen
A time-series forecast is scored on a future value of the series. A representation loss that regresses the next latent, as in LeNEPA, is a different least-squares problem on the same bottleneck. We write both programs down. The forecast program minimizes the error of a decoded latent on the coordinate that will be reported. For a scalar target and a linear decoder, every latent rank of at least one matches ordinary least squares, and an isotropy constraint is only a rescaling: after the decoder is refit, the forecast does not move. The other program fits the whole next vector at a fixed rank, then freezes the encoder and attaches a head. On a four-dimensional series whose last three coordinates are the same autoregression, that rank-1 fit puts mass $0.9998$ on the repeated coordinate and forecasts the remaining signal at the marginal variance $2.794$. The forecast program puts mass $1$ on the signal and matches the innovation variance $0.992$. Rank $2$ gives the vector fit a second direction, and the two programs agree. Iterating the fitted one-step coefficient $0.803$ raises the open-loop error from $0.992$ at one step to $2.700$ at eight steps.
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Machine Learning · Cross-listed from cs.CV
StepCAD: Mesh-to-CAD Code Generation via LLM Policy and Geometry-Guided Search
Ghadi Nehme and Faez Ahmed
Recovering executable CAD programs from 3D meshes is challenging due to the compositional nature of CAD construction and the interaction between discrete modeling choices and continuous parameters. Many learning-based methods predict complete programs in a single pass and rely predominantly on sketch-extrude representations, limiting operation diversity and opportunities to correct
geometric errors during reconstruction. We introduce StepCAD, a generative optimization approach that combines a state-conditioned CAD policy with geometry-guided search. Given an input mesh, the policy predicts construction actions conditioned on both target and intermediate geometry, and an IoU-guided tree search refines the resulting program through local edits. We also introduce ARCADE-1.5M, a large-scale
dataset of 1.5M executable CAD programs spanning diverse operations, sequences with a maximum length of 150+ counted operations, and 12.5M intermediate state-action transitions. Experiments across multiple CAD reconstruction
benchmarks show that StepCAD achieves state-of-the-art
geometric reconstruction accuracy with consistently high validity, yielding up to 87.2% relative IoU improvement over the strongest evaluated baseline, with particularly large gains on complex shapes. Project page: https://ghadinehme.com/stepcad.github.io/
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Machine Learning
Activation Sparsity with Weight Approximation for Faster LLM Decoding on Offloaded Weights
JuneHyung Kim, Sankeerth Durvasula and Nandita Vijaykumar
Deploying LLMs on consumer-grade GPUs with insufficient
memory to hold their weights can result in prohibitively slow inference, because decoding repeatedly transfers offloaded weights from system RAM or flash storage into GPU at much lower bandwidth than local GPU-
memory access. Activation sparsity reduces these transfers by skipping weights associated with zero or near-zero activations. However, as more activation contributions are omitted, model quality eventually degrades rapidly, indicating that weights associated with small-magnitude activations collectively influence model quality sharply. In this work, we improve the trade-off between model quality and decoding performance when exploiting activation sparsity. Our key idea is to replace the binary choice of whether or not to read a weight with three options: fully retain it, approximate it using a compressed weight representation, or omit it entirely. SpAx skips weights associated with activations closest to zero, reads approximate weights for smaller-magnitude activations, and reads original weights for the largest-magnitude activations. Smaller-magnitude activations attenuate the errors introduced by approximate weights, while compressed weight representations require fewer bytes to be transferred. With weights offloaded to CPU
memory, SpAx speeds up decoding by 3.86X on average (up to 5.57X) with 16-bit weights and 2.06X (up to 2.74X) with 4-bit weights, at a WikiText-2 perplexity increase of at most 10%. With weights offloaded to flash storage, the speedups are 3.31X on average (up to 4.81X) and 1.54X (up to 2.03X).
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Machine Learning
How Causality Bridges the Semantic Gap
Shuhao Zhang, Xuran Zhou, Han Guo et al. (+2 more)
Numerical measurements capture how a system behaves, but often leave the meanings of its variables unspecified. Some variables are measured but never labeled, and others are never measured at all. Existing methods assign semantics to such variables by consulting general human knowledge, but this inherits its biases where that knowledge exists and offers nothing where it does not. We bridge this gap between measurements and their meanings with causal structure instead, reading a variable's semantics from how it acts on other variables. We formalize this as structure-constrained semantic
alignment, in which the
embedding of each unnamed variable is solved under the dependence relations implied by the causal graph, with the
embeddings of a few known names as anchors. Accordingly, we build CausalBridge, a framework that discovers the causal graph from the measurements, latent variables included, solves for the
embeddings under those relations, and expresses them as names through a
language model. The causal structure reflects the mechanism that generated the measurements and is recovered from the measurements alone, which may make it the one source of information free of bias from human knowledge. We evaluate CausalBridge on five questionnaires and three robotics scenarios, with 20 to 90% of the variable names masked. It recovers the semantics of observed and latent variables more accurately than existing methods that rely on association, and its lead widens as less of the system is documented. The graph it discovers names variables as accurately as the documented one, and a new system is named in minutes and at a fraction of the cost of sampling methods. Once the semantic gap is bridged faithfully, machines can understand the world and take actions causally.
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All authors Shuhao Zhang, Xuran Zhou, Han Guo, Pengtao Xie, Yujia Zheng
Machine Learning
Fisher-Guided Submodular Data Selection for Continual Pre-Training of Large Language Models
Zhenghao Zhao, Gaowen Liu, Zhiling Lan et al. (+1 more)
Data selection is already a central bottleneck in large-
language-model training, where web-scale corpora are noisy and
token budgets are finite. In continual pre-training (CPT), it becomes a forgetting-control problem: a poorly chosen target-domain corpus can overwrite capabilities encoded in the pretrained checkpoint. Existing CPT practice either scores candidates with parameter-agnostic scalars such as perplexity, or mitigates forgetting by spending many extra general-domain replay
tokens. Neither strategy directly asks how training on a candidate will move the model parameters. We show that loss-based selection causes the post-CPT Fisher diagonal to drift downward on exactly the high-Fisher coordinates the pretrained model had committed to, while leaving low-Fisher coordinates largely untouched. This asymmetry exposes a parameter-space mechanism for catastrophic forgetting. Motivated by this observation, we propose a Fisher-aware CPT selector that decomposes each candidate's gradient into an anchor component, which measures perturbation along committed parameter directions, and a frontier component, which measures update capacity in unconstrained low-Fisher subspaces. We aggregate these signals with a log-determinant submodular objective and optimize it in a single pass using a scalable streaming data selection pipeline. On TinyLlama-1.1B and Llama-3.1-8B CPT over medical data, our selector improves target-domain quality while bounding forgetting on held-out pretraining
benchmarks. Most importantly, it is substantially more
token-efficient than forgetting-aware replay. 1B selected
tokens already outperform the replay strategy trained with 10B
tokens on both adaptation and forgetting, giving a 10x
token-efficiency advantage.
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All authors Zhenghao Zhao, Gaowen Liu, Zhiling Lan, Yan Yan
Machine Learning
Dense Mixture-of-Experts as a Reparameterized Wide FFN: A Granularity Sweep at Fixed Compute
Vu Quang Hoang and Nghia Hieu Nguyen
Sparse Mixture-of-Experts (MoE) models combine learned routing with selection from a large expert pool. We isolate the contribution of dynamic expert combination using a dense analogue: $K$ SwiGLU experts, all active for every
token and combined by a softmax gate, at fixed total FFN width. With no larger pool or discrete selection, the dense baseline is the $K=1$ case. Validation loss varies non-monotonically with $K$: $K=2$ improves over the baseline by $0.0048$, whereas $K=4$ and $K=6$ worsen it by $0.0053$ and $0.0197$, respectively. Routing generally remains soft and expert usage balanced, except in the first layer of the $K=4$ model, where routing is nearly one-hot. Forcing this gate to uniform increases loss by $2.4$ nats on a diagnostic subset, indicating that its concentrated routing is functionally important. We further show that the architecture is exactly a dense SwiGLU with
token-dependent, simplex-constrained group scaling and contains the dense baseline in its function class. These single-run results suggest a granularity sweet spot for always-active, softly gated FFNs at fixed width, with $K=2$ performing best among the configurations tested.
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Machine Learning · Cross-listed from stat.ML
High-Dimensional Asymptotics and Dataset Selection for Private Transfer Learning
Filip Kovačević, Edwige Cyffers, Stefano Sarao Mannelli et al. (+1 more)
To commit to buying external data or participate in collaborative learning, one must decide whether the additional data will improve prediction enough to justify the cost. This comes with several challenges: (i) the decision often relies only on aggregated statistics available publicly, rather than individual-level data; (ii)
covariate and model shifts can induce negative transfer, so the additional data deteriorates rather than improves performance; (iii) if the data is sensitive, its privatization requires the injection of noise, which can also offset the benefit of a larger sample size. In this paper, we model the problem of
dataset selection through high-dimensional regression with multiple heterogeneous sources and a weighted ridge
estimator. Our approach uses only summary statistics and it gives
privacy guarantees either on labels only or jointly on features and labels, in terms of $\rho$-zero-concentrated differential
privacy. The main technical contribution is a deterministic equivalent of the test error, which captures the interactions between sample size, covariance structure, model shift, regularization and
privacy noise. Our theory allows to optimize hyperparameters (weights and ridge regularizers) and, more broadly, to decide when private external
datasets are useful without accessing the data itself but only relying on population-level quantities. This provides a theoretically tractable foundation for private transfer learning, which we support via experiments on both synthetic and real-world
datasets.
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All authors Filip Kovačević, Edwige Cyffers, Stefano Sarao Mannelli, Marco Mondelli
Machine Learning
DISSOLVR: An Interpretable and Fast Framework for Aqueous and Organic Solubility Prediction
Vansh Ramani, Har Ashish Arora, Dhairya Kuchhal et al. (+2 more)
High-fidelity solubility prediction is fundamental to pharmaceutical development and environmental partitioning, where accurate modeling must couple molecular structure with thermodynamic behavior across diverse chemical environments. However, recent advancements have been dominated by deep learning architectures that often sacrifice physical interpretability for predictive power. We challenge this trend by showing that state-of-the-art performance does not require such non-transparent architectures. To address this, we introduce DISSOLVR, a transparent framework for molecular solubility prediction. In addition, we perform a comprehensive literature review and a benchmarking study against various methods. We show that DISSOLVR approaches the aleatoric limit of experimental uncertainty and achieves OOD generalization through structural invariance, derived by mapping molecules to physically-grounded descriptors. Then, we present an LLM-assisted post-hoc explanation pipeline that bridges the gap between symbolic model artifacts and chemically grounded narratives. Finally, a comparative
benchmark of a survey involving 22 expert chemists reveals that expert evaluators provide deep insights.
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All authors Vansh Ramani, Har Ashish Arora, Dhairya Kuchhal, Sayan Ranu, Tarak Karmakar
Machine Learning · Cross-listed from cs.CV
DAGS: Disentangled Appearance-and-Geometry Steering of a Frozen Image DiT for Temporally Stabilized Generative Rendering
Karthik Mohan Kumar, Damian Andrysiak, Pedro Antonio Pena et al. (+2 more)
Diffusion transformers (DiTs) generate high-fidelity images from text and image conditions, but their outputs carry large variance and their faithfulness to a desired target depends heavily on how the condition is supplied. We present DAGS, a lightweight,
attention-free, disentangled appearance and geometry conditioning scheme that steers a frozen image DiT to produce high-fidelity, highly faithful, and independently controllable renders. Two small convolutional encoders compute conditioning features once per frame and inject them as a learned, per-layer, element-wise residual into the image
tokens, avoiding the quadratic cost of stacking conditions through
attention. Because control and temporal handling live outside the frozen backbone, we retain its vast pretrained prior and eliminate backbone-overfitting risk. We further add a small recurrent lighting stabilizer and a training-free temporal guidance term that, coupled with our conditioning, elevate a per-frame image model into a streaming renderer. DAGS produces controllable, high-quality renders at a fraction of the compute of path tracing; it is not real-time, trading compute for controllability and quality. On a matched 1-spp + G-buffer input, per-frame DAGS reconstructs +8.6 dB / +10.1 dB PSNR over the real-time denoiser Intel OIDN and the
diffusion renderer RGB<->X while being 2.5-8x more temporally stable perceptually (temporal-LPIPS flicker).
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All authors Karthik Mohan Kumar, Damian Andrysiak, Pedro Antonio Pena, Kunal Tyagi, Rama Harihara
Machine Learning · Cross-listed from math.NA
Learning Closure of Dynamical Systems with Kernel Ridge Regression
Evan Habbershaw, John Harlim and Senwei Liang
We develop a closure modeling framework for identifying missing components of dynamical systems using Kernel Ridge Regression (KRR). The framework addresses two classes of closure problems: difference-equation closures arising in ODE and PDE settings, and algebraic closures arising from moment closure in kinetic equations. For the first class, we derive an error bound in an ODE setting that quantifies contributions from time integration, approximation of unresolved scales, and interpolation required to couple unresolved-scale effects to the resolved solver. Numerical experiments on the Lorenz-63 system and the Kuramoto-Sivashinsky equation demonstrate accurate long-horizon predictions and substantial improvements over an LSTM-based closure model. For the second class, we consider moment closure for a one-dimensional kinetic equation by modeling discrepancies between kinetic and macroscopic fluxes as a function of the resolved macroscopic variables. We compare global KRR models based on PCA coordinates with spatially local models. While the global model performs well for unimodal initial conditions, its accuracy deteriorates for bimodal initial conditions. Spatially local models with appropriate modeling inputs improve robustness and achieve higher predictive accuracy.
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Machine Learning
OpenGameEval: Benchmarking Agentic Programming and Exploration in a Stateful Game Engine
Eray Turkel, Mengsha Sun, Kartik Ayyar et al. (+6 more)
We present OpenGameEval, a
benchmark and evaluation framework for agentic game development inside Roblox Studio. It runs
language models as
agents in reproducible, stateful game-engine sessions and scores each run with executable checks, both on the edited scene and in a simulated play session. Most agentic coding
benchmarks require exploration but score only final task success. OpenGameEval separates observation tools from editing tools in its eight-tool action space, so exploration can be measured directly. We measure the pass rates and exploration behavior of 13 frontier models on 84 human-curated core tasks, with 16 attempts per task. The tasks are hard for current models. The best model solves 51.7% of tasks on a single attempt and 39.4% five times out of five, and no tested model solves six of the tasks. Models at the frontier reach similar pass rates by solving different tasks: splitting tasks by the kind of work they require spreads the top five by 5.0pp on script-authoring tasks and 12.5pp on scene-change tasks. Exploration behavior predicts whether a run succeeds. Holding task and model fixed, a run that inspects every object a reference solution touches before acting on it passes 13.4pp more often than a run that inspects none of them on scene-only tasks, and 9.8pp more often on script-only tasks. We release the task suite, its place files, the per-task annotations, a plugin that runs the tasks inside Roblox Studio, and an updated leaderboard under the MIT license at https://github.com/Roblox/open-game-eval.
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All authors Eray Turkel, Mengsha Sun, Kartik Ayyar, Sean Dunigan, Jack Lu, Vlad Shcherban, Hsiang-Shun Shih, Xin Wang, Tiantian Zhang
Machine Learning
Neuron merging via inverse-activation regression for post-training compression of sigmoid neural networks
Ao Kuniya and Jun Ohkubo
As neural networks continue to grow in scale, model compression is becoming increasingly important for efficient inference under limited computational resources. Structured
pruning methods remove
neurons or channels that are estimated to be less important, but the removed units may still contain useful information. From the viewpoint of coarse-graining a trained network, it is valuable to ask which information should be retained when multiple neuronal degrees of freedom are consolidated. In this paper, we discuss cluster-based merging methods for compression of trained neural networks. In addition to a data-free contribution-weighted averaging method, we propose
neuron-merging methods in which
neuron responses are mapped back to the pre-activation space via the inverse activation function, and the weights and biases of each representative
neuron are estimated using the least-squares method. We also examine both a data-assisted strategy with actual training inputs and a data-free strategy using randomly generated inputs. The comparisons provide empirical evidence, in the tested sigmoid networks, that weight information is particularly useful for clustering whereas activation information is useful for representative-
neuron reconstruction in the merging process.
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Machine Learning · Cross-listed from cs.AI
How to Have a Sensitive Debate: An Instance-Optimal Protocol for AI Debate
Jiawei Li, Zhiyang Xun, Lijie Chen et al. (+1 more)
As powerful AI systems reach and sometimes surpass the abilities of human experts across a range of cognitively demanding tasks, the problem of accurate oversight and supervision of these systems has become increasingly urgent. One promising approach is AI debate, which seeks to leverage a debate between two powerful AIs to break complex questions down into simpler claims that can be easily judged directly. Theoretical work on debate has formalized this intuition in the
language of computational complexity theory, where the goal is to design protocols (i.e., rules of the debate game) that provide rigorous guarantees on correctness for judging solutions to complex problems with limited supervision. Specifically, the current best protocol has been shown to work for all problems that have sufficiently stable decompositions into subproblems. In this paper, we design a new protocol for this same class of problems that improves on the prior work in several ways. First, correctness holds in a worst-case rather than an average-case sense. Second, being honest and correct is a dominant-strategy
equilibrium for both debaters, rather than a Stackelberg
equilibrium. Finally, we prove black-box lower bounds, showing that our new protocol is instance-wise optimal. That is, no protocol for this class of problems can outperform ours while making only black-box queries to human judgments. We obtain these results by relating the notion of stable problem decompositions to the concept of fractional block sensitivity from query complexity.
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All authors Jiawei Li, Zhiyang Xun, Lijie Chen, Jonah Brown-Cohen
Machine Learning
Test-time Multi-agent Coordination by Decomposed Value Gradient Flow
Dongsu Lee, Haoran Xu and Amy Zhang
Offline multi-
agent reinforcement learning (MARL) faces a persistent trade-off. Expressive generative policies can represent multi-modal coordination in the data, but cannot distinguish high-value regions, while value-optimized policies exploit the learned Q-function but collapse the multi-modal into a single dominant mode. A single
agent's mode collapse can break joint coordination, and simultaneous drift across
agents can push the joint policy into unseen regions of the action space. We propose scalable coordination via optimal unified transport (SCOUT), the first offline MARL framework to combine a generative foundation model with a learned value function through test-time action refinement. SCOUT trains two decoupled components: a flow-matching behavioral prior and a decomposed value function. At test-time, it transports behavioral samples toward high-value regions via Stein variational gradient descent. The number of transport steps controls adaptive test-time scaling, replacing a fixed regularization coefficient. Under the individual-global-max (IGM) principle, we prove a single-term KL bound on the joint soft-value gap that vanishes as transport converges, with an irreducible additive residual proportional to the IGM violation. Empirically, SCOUT achieves the best average performance across discrete and continuous offline MARL
benchmarks and yields performance improvements in all offline-to-online configurations.
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Machine Learning
Reward Inflation: A Healthy Stimulus for Reinforcement Learning
Ganghun Lee, Minji Kim, Minsu Lee et al. (+1 more)
Reward serves as the primary learning signal in reinforcement learning (RL). However, while reward magnitudes are typically held fixed throughout training, their temporal modulation remains underexplored. In this paper, we propose reward inflation, a gradual scaling of rewards over the course of training, and show that it can act as a healthy stimulus for RL. Theoretically, reward inflation induces an implicit recency weighting that upweights recent transitions during policy updates, enabling faster adaptation. We further show that, by sustaining gradient signals as the policy saturates, reward inflation suppresses the emergence of dormant
neurons and helps preserve plasticity. Empirical results on ALE games and MuJoCo tasks corroborate these findings, showing that an appropriate level of reward inflation benefits a broad range of tasks. Finally, we introduce Fed, an adaptive variant that adjusts the inflation level on the fly, and find that it often improves upon fixed inflation.
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All authors Ganghun Lee, Minji Kim, Minsu Lee, Byoung-Tak Zhang
Machine Learning · Cross-listed from stat.ML
ENCORE: Exact Non-equilibrium COntrol with Replica Exchange for Diffusion Generation
Jiahao Yu, Saifuddin Syed, José Miguel Hernández-Lobato et al. (+1 more)
Inference-time control steers a pretrained generative model towards a target distribution without retraining. We study tilted targets $\pi_0\propto G_0\,p_0$, where $p_0$ is the sampler output distribution and $G_0$ is an evaluable reweighting function. Existing approaches rely on sequential annealing with sequential Monte Carlo (SMC) or parallel annealing with replica exchange (RE). Sequential control is exact but needs large particle populations, whereas no exact parallel control method exists: existing RE corrections approximate an intractable time reversal and are biased. We propose Exact Non-
equilibrium COntrol with Replica Exchange (ENCORE), the first exact parallel control method. Each replica stores its generation trajectory, so the upward move is a truncation and the intractable time reversal is never simulated. We prove target invariance and show that the resulting dynamics are those of non-
equilibrium replica exchange with the exact time reversal as forward proposal. Under regularity conditions, our
diffusion analysis shows that both sequential and parallel control become unstable under refinement of the time discretisation without guidance, whereas guided proposals remain stable and yield diagnostics for tuning the schedule and the computational budget. Across synthetic targets, Boltzmann sampling of biomolecules, and image generation, ENCORE achieves competitive accuracy and diversity, remains robust to sampler perturbations, and applies to distilled samplers where existing RE corrections are unavailable.
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All authors Jiahao Yu, Saifuddin Syed, José Miguel Hernández-Lobato, Jiajun He