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Oct 27

Transport-Guided Rectified Flow Inversion: Improved Image Editing Using Optimal Transport Theory

Effective image inversion in rectified flow models - mapping real images to editable latent representations - is crucial for practical image editing applications; however, achieving optimal balance between reconstruction fidelity and editing flexibility remains a fundamental challenge. In this work, we introduce the Optimal Transport Inversion Pipeline (OTIP), a zero-shot framework that leverages optimal transport theory to guide the inversion process in rectified flow models. Our underlying hypothesis is that incorporating transport-based guidance during the reverse diffusion process can effectively balance reconstruction accuracy and editing controllability through principled trajectory optimization. The method computes optimal transport paths between image and noise distributions while maintaining computational efficiency. Our approach achieves high-fidelity reconstruction with LPIPS scores of 0.001 and SSIM of 0.992 on face editing benchmarks, demonstrating superior preservation of fine-grained details compared to existing methods. We evaluate the framework across multiple editing tasks, observing 7.8% to 12.9% improvements in reconstruction loss over RF-Inversion on the LSUN-Bedroom and LSUN-Church datasets, respectively. For semantic face editing, our method achieves an 11.2% improvement in identity preservation and a 1.6% enhancement in perceptual quality, while maintaining computational efficiency comparable to baseline approaches. Qualitatively, our method produces visually compelling edits with superior semantic consistency and fine-grained detail preservation across diverse editing scenarios. Code is available at: https://github.com/marianlupascu/OT-Inversion

  • 2 authors
·
Aug 4, 2025

OBLR-PO: A Theoretical Framework for Stable Reinforcement Learning

Existing reinforcement learning (RL)-based post-training methods for large language models have advanced rapidly, yet their design has largely been guided by heuristics rather than systematic theoretical principles. This gap limits our understanding of the properties of the gradient estimators and the associated optimization algorithms, thereby constraining opportunities to improve training stability and overall performance. In this work, we provide a unified theoretical framework that characterizes the statistical properties of commonly used policy-gradient estimators under mild assumptions. Our analysis establishes unbiasedness, derives exact variance expressions, and yields an optimization-loss upper bound that enables principled reasoning about learning dynamics. Building on these results, we prove convergence guarantees and derive an adaptive learning-rate schedule governed by the signal-to-noise ratio (SNR) of gradients. We further show that the variance-optimal baseline is a gradient-weighted estimator, offering a new principle for variance reduction and naturally enhancing stability beyond existing methods. These insights motivate Optimal Baseline and Learning-Rate Policy Optimization (OBLR-PO), an algorithm that jointly adapts learning rates and baselines in a theoretically grounded manner. Experiments on Qwen3-4B-Base and Qwen3-8B-Base demonstrate consistent gains over existing policy optimization methods, validating that our theoretical contributions translate into practical improvements in large-scale post-training.

  • 3 authors
·
Nov 28, 2025

V_{0.5}: Generalist Value Model as a Prior for Sparse RL Rollouts

In Reinforcement Learning with Verifiable Rewards (RLVR), constructing a robust advantage baseline is critical for policy gradients, effectively guiding the policy model to reinforce desired behaviors. Recent research has introduced Generalist Value Models (such as V_0), which achieve pre-trained value estimation by explicitly encoding model capabilities in-context, eliminating the need to synchronously update the value model alongside the policy model. In this paper, we propose V_{0.5}, which adaptively fuses the baseline predicted by such value model (acting as a prior) with the empirical mean derived from sparse rollouts. This constructs a robust baseline that balances computational efficiency with extremely low variance. Specifically, we introduce a real-time statistical testing and dynamic budget allocation. This balances the high variance caused by sparse sampling against the systematic bias (or hallucinations) inherent in the value model's prior. By constructing a hypothesis test to evaluate the prior's reliability in real-time, the system dynamically allocates additional rollout budget on demand. This mechanism minimizes the baseline estimator's Mean Squared Error (MSE), guaranteeing stable policy gradients, even under extreme sparsity with a group size of 4. Extensive evaluations across six mathematical reasoning benchmarks demonstrate that V_{0.5} significantly outperforms GRPO and DAPO, achieving faster convergence and over some 10% performance improvement.

meituan-longcat LongCat
·
Mar 11 1

Benchmarking Neural Network Training Algorithms

Training algorithms, broadly construed, are an essential part of every deep learning pipeline. Training algorithm improvements that speed up training across a wide variety of workloads (e.g., better update rules, tuning protocols, learning rate schedules, or data selection schemes) could save time, save computational resources, and lead to better, more accurate, models. Unfortunately, as a community, we are currently unable to reliably identify training algorithm improvements, or even determine the state-of-the-art training algorithm. In this work, using concrete experiments, we argue that real progress in speeding up training requires new benchmarks that resolve three basic challenges faced by empirical comparisons of training algorithms: (1) how to decide when training is complete and precisely measure training time, (2) how to handle the sensitivity of measurements to exact workload details, and (3) how to fairly compare algorithms that require hyperparameter tuning. In order to address these challenges, we introduce a new, competitive, time-to-result benchmark using multiple workloads running on fixed hardware, the AlgoPerf: Training Algorithms benchmark. Our benchmark includes a set of workload variants that make it possible to detect benchmark submissions that are more robust to workload changes than current widely-used methods. Finally, we evaluate baseline submissions constructed using various optimizers that represent current practice, as well as other optimizers that have recently received attention in the literature. These baseline results collectively demonstrate the feasibility of our benchmark, show that non-trivial gaps between methods exist, and set a provisional state-of-the-art for future benchmark submissions to try and surpass.

  • 25 authors
·
Jun 12, 2023 1

Near-optimal Conservative Exploration in Reinforcement Learning under Episode-wise Constraints

This paper investigates conservative exploration in reinforcement learning where the performance of the learning agent is guaranteed to be above a certain threshold throughout the learning process. It focuses on the tabular episodic Markov Decision Process (MDP) setting that has finite states and actions. With the knowledge of an existing safe baseline policy, an algorithm termed as StepMix is proposed to balance the exploitation and exploration while ensuring that the conservative constraint is never violated in each episode with high probability. StepMix features a unique design of a mixture policy that adaptively and smoothly interpolates between the baseline policy and the optimistic policy. Theoretical analysis shows that StepMix achieves near-optimal regret order as in the constraint-free setting, indicating that obeying the stringent episode-wise conservative constraint does not compromise the learning performance. Besides, a randomization-based EpsMix algorithm is also proposed and shown to achieve the same performance as StepMix. The algorithm design and theoretical analysis are further extended to the setting where the baseline policy is not given a priori but must be learned from an offline dataset, and it is proved that similar conservative guarantee and regret can be achieved if the offline dataset is sufficiently large. Experiment results corroborate the theoretical analysis and demonstrate the effectiveness of the proposed conservative exploration strategies.

  • 4 authors
·
Jun 9, 2023

How Good Can Linear Models Be for Time-Series Forecasting?

Time-series forecasting research has been moving steadily toward larger architectures, from specialized transformers to general-purpose foundation models, on the assumption that capacity is what unlocks accuracy. We take the opposite position: most of the gap can be closed at far lower cost by tuning preprocessing rather than scaling models. We use Ridge regression as the testbed, since it has a closed-form solution and interpretable weights, which let the optimal hyperparameters be read off the search directly. We search over context length, local normalization, regularization, and augmentation on eight standard benchmarks and find three patterns. (1) Optimal lookback is strongly series-specific and often non-monotonic in forecast horizon, with fitted power-law exponents ranging from +0.46 on ETTm2 to -0.19 on Exchange and Traffic, challenging the convention that longer horizons need longer history. (2) Normalizing over a learned trailing fraction of the context, rather than its entirety, is almost universally preferred. (3) Series within the same dataset often disagree on hyperparameters; the optimal degree of cross-series sharing varies from fully shared to fully per-series. The resulting models beat prior linear forecasters on most dataset-horizon entries and exceed Transformer, MLP, and CNN baselines on six of eight benchmarks. The optimized hyperparameters also serve as a diagnostic on the data itself, revealing structures that larger models absorb silently into their learned parameters.

SakanaAI Sakana AI
·
Jun 24 3

Benchmarking on Tasks That Matter: Dataset Selection for Preserving Model Rankings

Benchmarks of machine learning models often include many datasets, making evaluation expensive. For efficiency, it is preferable to perform evaluations on small, representative datasets instead. The selection of such subsets typically relies on heuristics and is rarely analyzed for the robustness of the resulting model rankings. We introduce a framework to perform the task of selecting datasets subsets with an evaluation of how different selection strategies preserve the global model rankings. Our framework includes bootstrap aggregation, which provides valid confidence intervals, allowing a principled comparison of selection strategies. We consider clustering, design criteria (A/D-optimality), random baselines, and greedy farthest-first (FAFI). For the latter, we derive upper bounds on selection quality in terms of ranking errors as a function of the number of selected datasets. Empirically, in time series classification (TSC, 112 datasets) and in a supplementary natural language processing benchmark derived from MTEB (57 tasks), several selection strategies improve rank preservation compared with random subsets, including simple FAFI. In contrast, in recommender systems (30 datasets), the improvement of strategies over random selection is small and typically statistically insignificant. For TSC, our best-performing strategy achieves a Spearman correlation of 0.95 with the full benchmark model rankings using only five selected datasets. Additional experiments indicate that the effectiveness of selection approaches depends on both the quality of dataset representations and the scale of the benchmarking regime.

  • 2 authors
·
Jun 25

The Overstated Cost of AI Fairness in Criminal Justice

A dominant critique of algorithmic fairness holds that increasing fairness reduces predictive accuracy, imposing a cost on society. We challenge that assumption by empirically analyzing the COMPAS dataset. We make two contributions. First, using causal inference methods, we show that racial bias is not only present in the COMPAS dataset but is also amplified by the models trained on it. Widely used models do more than replicate existing bias; they exacerbate it. This undercuts both the assumption that algorithmic decision-making offers a neutral improvement over human judgment and the weaker claim that it merely mirrors preexisting human bias. Second, we reframe the fairness-accuracy tradeoff. Applying fairness constraints does not necessarily cost predictive accuracy in criminal justice. Prediction systems operationalize concepts such as risk through implicit and often flawed normative choices about what to predict and how. The tradeoff claim assumes that the unconstrained model's prediction is an optimal baseline. Fairness constraints can instead correct distortions introduced by biased outcome variables: rearrest data, in this case, captures and magnifies systemic racial disparities. Under some interventions, therefore, fairness carries none of the cost presumed in policy debates. These dynamics extend beyond criminal justice to lending, hiring, and housing, where biased outcome variables reinforce inequality independently of proxy selection. We draw out what this implies for how law and policy should approach fairness adjustments in criminal law.

  • 2 authors
·
Aug 1

MOCHA: Multi-Objective Chebyshev Annealing for Agent Skill Optimization

LLM agents organize behavior through skills - structured natural-language specifications governing how an agent reasons, retrieves, and responds. Unlike monolithic prompts, skills are multi-field artifacts subject to hard platform constraints: description fields are truncated for routing, instruction bodies are compacted via progressive disclosure, and co-resident skills compete for limited context windows. These constraints make skill optimization inherently multi-objective: a skill must simultaneously maximize task performance and satisfy platform limits. Yet existing prompt optimizers either ignore these trade-offs or collapse them into a weighted sum, missing Pareto-optimal variants in non-convex objective regions. We introduce MOCHA (Multi-Objective Chebyshev Annealing), which replaces single-objective selection with Chebyshev scalarization - covering the full Pareto front, including non-convex regions - combined with exponential annealing that transitions from exploration to exploitation. In our experiments across six diverse agent skills - where all methods share the same multi-objective mutation operator and baselines receive identical per-objective textual feedback - existing optimizers fail to improve the seed skill on 4 of 6 tasks: 1000 rollouts yield zero progress. MOCHA breaks through on every task, achieving 7.5% relative improvement in mean correctness over the strongest baseline (up to 14.9% on FEVER and 10.4% on TheoremQA) while discovering twice as many more Pareto-optimal skill variants.

Answering Unseen Questions With Smaller Language Models Using Rationale Generation and Dense Retrieval

When provided with sufficient explanatory context, smaller Language Models have been shown to exhibit strong reasoning ability on challenging short-answer question-answering tasks where the questions are unseen in training. We evaluate two methods for further improvement in this setting. Both methods focus on combining rationales generated by a larger Language Model with longer contexts created from a multi-hop dense retrieval system. The first method (RR) involves training a Rationale Ranking model to score both generated rationales and retrieved contexts with respect to relevance and truthfulness. We then use the scores to derive combined contexts from both knowledge sources using a number of combinatory strategies. For the second method (RATD) we utilise retrieval-augmented training datasets developed by Hartill et al. 2023 to train a smaller Reasoning model such that it becomes proficient at utilising relevant information from longer text sequences that may be only partially evidential and frequently contain many irrelevant sentences. We find that both methods significantly improve results. Our single best Reasoning model materially improves upon strong comparable prior baselines for unseen evaluation datasets (StrategyQA 58.9 rightarrow 61.7 acc., CommonsenseQA 63.6 rightarrow 72.7 acc., ARC-DA 31.6 rightarrow 52.1 F1, IIRC 25.5 rightarrow 27.3 F1) and a version utilising our prior knowledge of each type of question in selecting a context combination strategy does even better. Our proposed models also generally outperform direct prompts against much larger models (BLOOM 175B and StableVicuna 13B) in both few-shot chain-of-thought and standard few-shot settings.

  • 4 authors
·
Aug 9, 2023

Transfer Q Star: Principled Decoding for LLM Alignment

Aligning foundation models is essential for their safe and trustworthy deployment. However, traditional fine-tuning methods are computationally intensive and require updating billions of model parameters. A promising alternative, alignment via decoding, adjusts the response distribution directly without model updates to maximize a target reward r, thus providing a lightweight and adaptable framework for alignment. However, principled decoding methods rely on oracle access to an optimal Q-function (Q^*), which is often unavailable in practice. Hence, prior SoTA methods either approximate this Q^* using Q^{pi_{sft}} (derived from the reference SFT model) or rely on short-term rewards, resulting in sub-optimal decoding performance. In this work, we propose Transfer Q^*, which implicitly estimates the optimal value function for a target reward r through a baseline model rho_{BL} aligned with a baseline reward rho_{BL} (which can be different from the target reward r). Theoretical analyses of Transfer Q^* provide a rigorous characterization of its optimality, deriving an upper bound on the sub-optimality gap and identifying a hyperparameter to control the deviation from the pre-trained reference SFT model based on user needs. Our approach significantly reduces the sub-optimality gap observed in prior SoTA methods and demonstrates superior empirical performance across key metrics such as coherence, diversity, and quality in extensive tests on several synthetic and real datasets.

  • 7 authors
·
May 30, 2024

Bayes-optimal learning of an extensive-width neural network from quadratically many samples

We consider the problem of learning a target function corresponding to a single hidden layer neural network, with a quadratic activation function after the first layer, and random weights. We consider the asymptotic limit where the input dimension and the network width are proportionally large. Recent work [Cui & al '23] established that linear regression provides Bayes-optimal test error to learn such a function when the number of available samples is only linear in the dimension. That work stressed the open challenge of theoretically analyzing the optimal test error in the more interesting regime where the number of samples is quadratic in the dimension. In this paper, we solve this challenge for quadratic activations and derive a closed-form expression for the Bayes-optimal test error. We also provide an algorithm, that we call GAMP-RIE, which combines approximate message passing with rotationally invariant matrix denoising, and that asymptotically achieves the optimal performance. Technically, our result is enabled by establishing a link with recent works on optimal denoising of extensive-rank matrices and on the ellipsoid fitting problem. We further show empirically that, in the absence of noise, randomly-initialized gradient descent seems to sample the space of weights, leading to zero training loss, and averaging over initialization leads to a test error equal to the Bayes-optimal one.

  • 5 authors
·
Aug 7, 2024

Do Higher-Order Models Win for Higher-Order Reasons? Rethinking Performance Gains in Hypergraph Learning

Higher-order models (e.g., hypergraph neural networks) often outperform lower-order baselines on hypergraph learning benchmarks, and their advantages are commonly attributed to their ability to exploit higher-order information. However, better performance alone does not establish this explanation. We therefore ask: Do higher-order models win for higher-order reasons? To investigate this question, we introduce a controlled performance-attribution framework that perturbs higher-order information while preserving the lower-order, i.e., pairwise, information. Across 25 commonly used hypergraph learning benchmarks spanning three tasks, we frequently observe an intriguing pattern: higher-order models originally outperform lower-order baselines, yet retain most of their advantage after perturbation. This suggests that much of the observed advantage remains achievable without the higher-order information. We then investigate potential lower-order explanations for these remaining gaps. We find that simple additions to a lower-order baseline, e.g., richer pairwise weighting, more steps of pairwise feature propagation, and normalization, reduce the remaining performance gaps, supporting lower-order explanations for part of the observed advantage. Our analysis calls for the hypergraph learning community to rethink performance attribution by distinguishing performance gains from their explanations, adopt stronger lower-order baselines, and use suitable benchmarks that better test the value of higher-order information.

  • 7 authors
·
Oct 5

LLMs Improving LLMs: Agentic Discovery for Test-Time Scaling

Test-time scaling (TTS) has become an effective approach for improving large language model performance by allocating additional computation during inference. However, existing TTS strategies are largely hand-crafted: researchers manually design reasoning patterns and tune heuristics by intuition, leaving much of the computation-allocation space unexplored. We propose an environment-driven framework, AutoTTS, that changes what researchers design: from individual TTS heuristics to environments where TTS strategies can be discovered automatically. The key to AutoTTS lies in environment construction: the discovery environment must make the control space tractable and provide cheap, frequent feedback for TTS search. As a concrete instantiation, we formulate width--depth TTS as controller synthesis over pre-collected reasoning trajectories and probe signals, where controllers decide when to branch, continue, probe, prune, or stop and can be evaluated cheaply without repeated LLM calls. We further introduce beta parameterization to make the search tractable and fine-grained execution trace feedback to improve discovery efficiency by helping the agent diagnose why a TTS program fails. Experiments on mathematical reasoning benchmarks show that the discovered strategies improve the overall accuracy--cost tradeoff over strong manually designed baselines. The discovered strategies generalize to held-out benchmarks and model scales, while the entire discovery costs only $39.9 and 160 minutes. Our data, and code will be open-source at https://github.com/zhengkid/AutoTTS.

google Google
·
May 7 3

Towards a Unified View of Large Language Model Post-Training

Two major sources of training data exist for post-training modern language models: online (model-generated rollouts) data, and offline (human or other-model demonstrations) data. These two types of data are typically used by approaches like Reinforcement Learning (RL) and Supervised Fine-Tuning (SFT), respectively. In this paper, we show that these approaches are not in contradiction, but are instances of a single optimization process. We derive a Unified Policy Gradient Estimator, and present the calculations of a wide spectrum of post-training approaches as the gradient of a common objective under different data distribution assumptions and various bias-variance tradeoffs. The gradient estimator is constructed with four interchangeable parts: stabilization mask, reference policy denominator, advantage estimate, and likelihood gradient. Motivated by our theoretical findings, we propose Hybrid Post-Training (HPT), an algorithm that dynamically selects different training signals. HPT is designed to yield both effective exploitation of demonstration and stable exploration without sacrificing learned reasoning patterns. We provide extensive experiments and ablation studies to verify the effectiveness of our unified theoretical framework and HPT. Across six mathematical reasoning benchmarks and two out-of-distribution suites, HPT consistently surpasses strong baselines across models of varying scales and families.

  • 12 authors
·
Sep 4, 2025 7

Learning to Relax: Setting Solver Parameters Across a Sequence of Linear System Instances

Solving a linear system Ax=b is a fundamental scientific computing primitive for which numerous solvers and preconditioners have been developed. These come with parameters whose optimal values depend on the system being solved and are often impossible or too expensive to identify; thus in practice sub-optimal heuristics are used. We consider the common setting in which many related linear systems need to be solved, e.g. during a single numerical simulation. In this scenario, can we sequentially choose parameters that attain a near-optimal overall number of iterations, without extra matrix computations? We answer in the affirmative for Successive Over-Relaxation (SOR), a standard solver whose parameter omega has a strong impact on its runtime. For this method, we prove that a bandit online learning algorithm--using only the number of iterations as feedback--can select parameters for a sequence of instances such that the overall cost approaches that of the best fixed omega as the sequence length increases. Furthermore, when given additional structural information, we show that a contextual bandit method asymptotically achieves the performance of the instance-optimal policy, which selects the best omega for each instance. Our work provides the first learning-theoretic treatment of high-precision linear system solvers and the first end-to-end guarantees for data-driven scientific computing, demonstrating theoretically the potential to speed up numerical methods using well-understood learning algorithms.

  • 4 authors
·
Oct 3, 2023

Self-Improvement in Language Models: The Sharpening Mechanism

Recent work in language modeling has raised the possibility of self-improvement, where a language models evaluates and refines its own generations to achieve higher performance without external feedback. It is impossible for this self-improvement to create information that is not already in the model, so why should we expect that this will lead to improved capabilities? We offer a new perspective on the capabilities of self-improvement through a lens we refer to as sharpening. Motivated by the observation that language models are often better at verifying response quality than they are at generating correct responses, we formalize self-improvement as using the model itself as a verifier during post-training in order to ``sharpen'' the model to one placing large mass on high-quality sequences, thereby amortizing the expensive inference-time computation of generating good sequences. We begin by introducing a new statistical framework for sharpening in which the learner aims to sharpen a pre-trained base policy via sample access, and establish fundamental limits. Then we analyze two natural families of self-improvement algorithms based on SFT and RLHF. We find that (i) the SFT-based approach is minimax optimal whenever the initial model has sufficient coverage, but (ii) the RLHF-based approach can improve over SFT-based self-improvement by leveraging online exploration, bypassing the need for coverage. Finally, we empirically validate the sharpening mechanism via inference-time and amortization experiments. We view these findings as a starting point toward a foundational understanding that can guide the design and evaluation of self-improvement algorithms.

  • 8 authors
·
Dec 2, 2024

Do Agent Optimizers Compound? A Continual-Learning Evaluation on Terminal-Bench 2.0

Most reported gains from agent-optimization methods are one-shot: an agent is optimized against a fixed benchmark and the resulting improvement is reported as if it were a stable property of the method. This does not test the setting that matters for deployed agents, where optimization is applied recursively as new failures and new tasks appear over time. The central question this raises is whether optimizer-driven gains compound: after an agent has been optimized once, can it be optimized again on newly arrived tasks without eroding the gains the first round produced? We study this question with a two-phase continual-learning evaluation built from hard tasks in Terminal-Bench 2.0, comparing three approaches to agent-harness optimization (GEPA, Meta Harness, and RELAI's Verifiable Continual Learning, RELAI-VCL) under identical optimization budgets. All three methods improve over the baseline agent in the conventional, static, single-phase setting. However, once new tasks are introduced, the methods diverge sharply: GEPA's optimized agent transfers below the unoptimized baseline, Meta Harness transfers well but fails to improve further once given a second optimization budget, and RELAI-VCL is the only method that both transfers positively to unseen tasks and continues improving after those tasks are folded into the optimization objective, reaching the highest pass rate at every evaluated stage and the highest lifelong average pass rate overall (76.4% vs. 66.0% for GEPA, 64.6% for Meta Harness, and 58.7% for the baseline). Our key observation was that optimization gains compounded only when regression control was built into the optimization loop, providing an inductive bias against shortcut solutions that fail to generalize.

  • 3 authors
·
Jul 14

MOOSE-Chem2: Exploring LLM Limits in Fine-Grained Scientific Hypothesis Discovery via Hierarchical Search

Large language models (LLMs) have shown promise in automating scientific hypothesis generation, yet existing approaches primarily yield coarse-grained hypotheses lacking critical methodological and experimental details. We introduce and formally define the novel task of fine-grained scientific hypothesis discovery, which entails generating detailed, experimentally actionable hypotheses from coarse initial research directions. We frame this as a combinatorial optimization problem and investigate the upper limits of LLMs' capacity to solve it when maximally leveraged. Specifically, we explore four foundational questions: (1) how to best harness an LLM's internal heuristics to formulate the fine-grained hypothesis it itself would judge as the most promising among all the possible hypotheses it might generate, based on its own internal scoring-thus defining a latent reward landscape over the hypothesis space; (2) whether such LLM-judged better hypotheses exhibit stronger alignment with ground-truth hypotheses; (3) whether shaping the reward landscape using an ensemble of diverse LLMs of similar capacity yields better outcomes than defining it with repeated instances of the strongest LLM among them; and (4) whether an ensemble of identical LLMs provides a more reliable reward landscape than a single LLM. To address these questions, we propose a hierarchical search method that incrementally proposes and integrates details into the hypothesis, progressing from general concepts to specific experimental configurations. We show that this hierarchical process smooths the reward landscape and enables more effective optimization. Empirical evaluations on a new benchmark of expert-annotated fine-grained hypotheses from recent chemistry literature show that our method consistently outperforms strong baselines.

  • 10 authors
·
May 25, 2025 2

Light Schrödinger Bridge

Despite the recent advances in the field of computational Schr\"odinger Bridges (SB), most existing SB solvers are still heavy-weighted and require complex optimization of several neural networks. It turns out that there is no principal solver which plays the role of simple-yet-effective baseline for SB just like, e.g., k-means method in clustering, logistic regression in classification or Sinkhorn algorithm in discrete optimal transport. We address this issue and propose a novel fast and simple SB solver. Our development is a smart combination of two ideas which recently appeared in the field: (a) parameterization of the Schr\"odinger potentials with sum-exp quadratic functions and (b) viewing the log-Schr\"odinger potentials as the energy functions. We show that combined together these ideas yield a lightweight, simulation-free and theoretically justified SB solver with a simple straightforward optimization objective. As a result, it allows solving SB in moderate dimensions in a matter of minutes on CPU without a painful hyperparameter selection. Our light solver resembles the Gaussian mixture model which is widely used for density estimation. Inspired by this similarity, we also prove an important theoretical result showing that our light solver is a universal approximator of SBs. Furthemore, we conduct the analysis of the generalization error of our light solver. The code for our solver can be found at https://github.com/ngushchin/LightSB

  • 3 authors
·
Oct 2, 2023

Beyond Worst-case Attacks: Robust RL with Adaptive Defense via Non-dominated Policies

In light of the burgeoning success of reinforcement learning (RL) in diverse real-world applications, considerable focus has been directed towards ensuring RL policies are robust to adversarial attacks during test time. Current approaches largely revolve around solving a minimax problem to prepare for potential worst-case scenarios. While effective against strong attacks, these methods often compromise performance in the absence of attacks or the presence of only weak attacks. To address this, we study policy robustness under the well-accepted state-adversarial attack model, extending our focus beyond only worst-case attacks. We first formalize this task at test time as a regret minimization problem and establish its intrinsic hardness in achieving sublinear regret when the baseline policy is from a general continuous policy class, Pi. This finding prompts us to refine the baseline policy class Pi prior to test time, aiming for efficient adaptation within a finite policy class Pi, which can resort to an adversarial bandit subroutine. In light of the importance of a small, finite Pi, we propose a novel training-time algorithm to iteratively discover non-dominated policies, forming a near-optimal and minimal Pi, thereby ensuring both robustness and test-time efficiency. Empirical validation on the Mujoco corroborates the superiority of our approach in terms of natural and robust performance, as well as adaptability to various attack scenarios.

  • 5 authors
·
Feb 19, 2024

When, Why and How Much? Adaptive Learning Rate Scheduling by Refinement

Learning rate schedules used in practice bear little resemblance to those recommended by theory. We close much of this theory/practice gap, and as a consequence are able to derive new problem-adaptive learning rate schedules. Our key technical contribution is a refined analysis of learning rate schedules for a wide class of optimization algorithms (including SGD). In contrast to most prior works that study the convergence of the average iterate, we study the last iterate, which is what most people use in practice. When considering only worst-case analysis, our theory predicts that the best choice is the linear decay schedule: a popular choice in practice that sets the stepsize proportionally to 1 - t/T, where t is the current iteration and T is the total number of steps. To go beyond this worst-case analysis, we use the observed gradient norms to derive schedules refined for any particular task. These refined schedules exhibit learning rate warm-up and rapid learning rate annealing near the end of training. Ours is the first systematic approach to automatically yield both of these properties. We perform the most comprehensive evaluation of learning rate schedules to date, evaluating across 10 diverse deep learning problems, a series of LLMs, and a suite of logistic regression problems. We validate that overall, the linear-decay schedule matches or outperforms all commonly used default schedules including cosine annealing, and that our schedule refinement method gives further improvements.

  • 4 authors
·
Oct 11, 2023

MC-GRPO: Median-Centered Group Relative Policy Optimization for Small-Rollout Reinforcement Learning

Group-relative policy optimization methods train language models by generating multiple rollouts per prompt and normalizing rewards with a shared mean reward baseline. In resource-constrained settings where the rollout budget is small, accuracy often degrades. We find that noise in the shared baseline induces advantage sign flips, where some rollouts receive an incorrect advantage sign, and the update direction is reversed. To address this, we propose Median-Centered Group Relative Policy Optimization (MC-GRPO), a simple and effective solution for small-rollout training. Our main idea is to replace the mean baseline with a median baseline: the median is far less sensitive to outlier rewards than the mean, mitigating the sign flips under small rollout size (G). We generate one additional rollout for median reference (G+1), and compute advantages by using the group median. With an odd-sized group, exactly one completion is the median and receives zero advantage, we exclude this pivot rollout from backpropagation so the number of gradient-contributing samples per prompt remains G, preserving the core update cost of standard G-rollout training. Across various GRPO-family methods and a wide range of models and scales, this median-centered training consistently improves stability and final accuracy in the low-rollout regime, reducing the gap between G=2 and G=8 to within 1%. Code is available at https://github.com/lotusroot-kim/MC-GRPO

  • 1 authors
·
Jan 30

Inference Scaling scriptsizeFLaws: The Limits of LLM Resampling with Imperfect Verifiers

Recent research has generated hope that inference scaling could allow weaker language models to match or exceed the accuracy of stronger models, such as by repeatedly sampling solutions to a coding problem until it passes unit tests. The central thesis of this paper is that there is no free lunch for inference scaling: indefinite accuracy improvement through resampling can only be realized if the "verifier" (in this case, a set of unit tests) is perfect. When the verifier is imperfect, as it almost always is in domains such as reasoning or coding (for example, unit tests have imperfect coverage), there is a nonzero probability of false positives: incorrect solutions that pass the verifier. Resampling cannot decrease this probability, so it imposes an upper bound to the accuracy of resampling-based inference scaling even with an infinite compute budget. We find that there is a very strong correlation between the model's single-sample accuracy (i.e. accuracy without unit tests) and its false positive rate on coding benchmarks HumanEval and MBPP, whose unit tests have limited coverage. Therefore, no amount of inference scaling of weaker models can enable them to match the single-sample accuracy of a sufficiently strong model (Fig. 1a). When we consider that false positives have a negative utility compared to abstaining from producing a solution, it bends the inference scaling curve further downward. Empirically, we find that the optimal number of samples can be less than 10 under realistic assumptions (Fig. 1b). Finally, we show that beyond accuracy, false positives may have other undesirable qualities, such as poor adherence to coding style conventions.

  • 3 authors
·
Nov 26, 2024

ThinkTuning: Instilling Cognitive Reflections without Distillation

Recent advances in test-time scaling have led to the emergence of thinking LLMs that exhibit self-reflective behaviors and multi-step reasoning. While RL drives this self-improvement paradigm, a recent study (Gandhi et al., 2025) shows that RL alone does not truly instill these new reasoning abilities - it merely draws out behaviors already present in the base models. This raises a question: How can we train the models that don't exhibit such thinking behavior to develop it in the first place? To this end, we propose ThinkTuning, a GRPO-based interactive training approach where we augment the rollouts of a student model with the guidance from a teacher model. A simple idea from classroom practice inspires our method: a teacher poses a problem, lets the student try an answer, then gives corrective feedback -- enough to point the mind in the right direction and then show the solution. Each piece of feedback reshapes the student's thoughts, leading them to arrive at the correct solution. Similarly, we find that this type of implicit supervision through feedback from a teacher model of the same size improves the reasoning capabilities of the student model. In particular, on average, our method shows a 3.85% improvement over zero-shot baselines across benchmarks, and on MATH-500, AIME and GPQA-Diamond it shows 2.08%, 2.23% and 3.99% improvements over the vanilla-GRPO baseline. Source code is available at https://github.com/3rdAT/ThinkTuning.

  • 7 authors
·
Aug 11, 2025

Best-of-Majority: Minimax-Optimal Strategy for Pass@k Inference Scaling

LLM inference often generates a batch of candidates for a prompt and selects one via strategies like majority voting or Best-of- N (BoN). For difficult tasks, this single-shot selection often underperforms. Consequently, evaluations commonly report Pass@k: the agent may submit up to k responses, and only the best of them is used when computing regret. Motivated by this, we study inference scaling in the more general Pass@k inference setting, and prove that neither majority voting nor BoN exhibits the desirable scaling with k and the sampling budget N. Combining the advantages of majority voting and BoN, we propose a new inference strategy called Best-of-Majority (BoM), with a pivotal step that restricts the candidates to the responses with high frequency in the N samples before selecting the top-k rewards. We prove that when the sampling budget is N=tildeOmega(C^*), the regret of BoM is O(epsilon_{opt}+epsilon_{mathrm{RM}^2C^*/k}), where C^* is the coverage coefficient, epsilon_{RM} is the estimation error of the reward model, and epsilon_{opt} is the estimation error of reward at the optimal response. We further establish a matching lower bound, certifying that our algorithm is minimax optimal. Beyond optimality, BoM has a key advantage: unlike majority voting and BoN, its performance does not degrade when increasing N. Experimental results of inference on math problems show BoM outperforming both majority voting and BoN.

  • 5 authors
·
Oct 3, 2025

Metacognitive Reuse: Turning Recurring LLM Reasoning Into Concise Behaviors

Large language models (LLMs) now solve multi-step problems by emitting extended chains of thought. During the process, they often re-derive the same intermediate steps across problems, inflating token usage and latency. This saturation of the context window leaves less capacity for exploration. We study a simple mechanism that converts recurring reasoning fragments into concise, reusable "behaviors" (name + instruction) via the model's own metacognitive analysis of prior traces. These behaviors are stored in a "behavior handbook" which supplies them to the model in-context at inference or distills them into parameters via supervised fine-tuning. This approach achieves improved test-time reasoning across three different settings - 1) Behavior-conditioned inference: Providing the LLM relevant behaviors in-context during reasoning reduces number of reasoning tokens by up to 46% while matching or improving baseline accuracy; 2) Behavior-guided self-improvement: Without any parameter updates, the model improves its own future reasoning by leveraging behaviors from its own past problem solving attempts. This yields up to 10% higher accuracy than a naive critique-and-revise baseline; and 3) Behavior-conditioned SFT: SFT on behavior-conditioned reasoning traces is more effective at converting non-reasoning models into reasoning models as compared to vanilla SFT. Together, these results indicate that turning slow derivations into fast procedural hints enables LLMs to remember how to reason, not just what to conclude.

  • 4 authors
·
Sep 16, 2025 1

Why Do Transformers Fail to Forecast Time Series In-Context?

Time series forecasting (TSF) remains a challenging and largely unsolved problem in machine learning, despite significant recent efforts leveraging Large Language Models (LLMs), which predominantly rely on Transformer architectures. Empirical evidence consistently shows that even powerful Transformers often fail to outperform much simpler models, e.g., linear models, on TSF tasks; however, a rigorous theoretical understanding of this phenomenon remains limited. In this paper, we provide a theoretical analysis of Transformers' limitations for TSF through the lens of In-Context Learning (ICL) theory. Specifically, under AR(p) data, we establish that: (1) Linear Self-Attention (LSA) models cannot achieve lower expected MSE than classical linear models for in-context forecasting; (2) as the context length approaches to infinity, LSA asymptotically recovers the optimal linear predictor; and (3) under Chain-of-Thought (CoT) style inference, predictions collapse to the mean exponentially. We empirically validate these findings through carefully designed experiments. Our theory not only sheds light on several previously underexplored phenomena but also offers practical insights for designing more effective forecasting architectures. We hope our work encourages the broader research community to revisit the fundamental theoretical limitations of TSF and to critically evaluate the direct application of increasingly sophisticated architectures without deeper scrutiny.

  • 4 authors
·
Oct 10, 2025 2

CausalReasoningBenchmark: A Real-World Benchmark for Disentangled Evaluation of Causal Identification and Estimation

Many benchmarks for automated causal inference evaluate a system's performance based on a single numerical output, such as an Average Treatment Effect (ATE). This approach conflates two distinct steps in causal analysis: identification-formulating a valid research design under stated assumptions-and estimation-implementing that design numerically on finite data. We introduce CausalReasoningBenchmark, a benchmark of 173 queries across 138 real-world datasets, curated from 85 peer-reviewed research papers and four widely-used causal-inference textbooks. For each query a system must produce (i) a structured identification specification that names the strategy, the treatment, outcome, and control variables, and all design-specific elements, and (ii) a point estimate with a standard error. By scoring these two components separately, our benchmark enables granular diagnosis: it distinguishes failures in causal reasoning from errors in numerical execution. Baseline results with a state-of-the-art LLM show that, while the model correctly identifies the high-level strategy in 84 % of cases, full identification-specification correctness drops to only 30 %, revealing that the bottleneck lies in the nuanced details of research design rather than in computation. CausalReasoningBenchmark is publicly available on Hugging Face and is designed to foster the development of more robust automated causal-inference systems.

  • 3 authors
·
Feb 24

simpleKT: A Simple But Tough-to-Beat Baseline for Knowledge Tracing

Knowledge tracing (KT) is the problem of predicting students' future performance based on their historical interactions with intelligent tutoring systems. Recently, many works present lots of special methods for applying deep neural networks to KT from different perspectives like model architecture, adversarial augmentation and etc., which make the overall algorithm and system become more and more complex. Furthermore, due to the lack of standardized evaluation protocol liu2022pykt, there is no widely agreed KT baselines and published experimental comparisons become inconsistent and self-contradictory, i.e., the reported AUC scores of DKT on ASSISTments2009 range from 0.721 to 0.821 minn2018deep,yeung2018addressing. Therefore, in this paper, we provide a strong but simple baseline method to deal with the KT task named simpleKT. Inspired by the Rasch model in psychometrics, we explicitly model question-specific variations to capture the individual differences among questions covering the same set of knowledge components that are a generalization of terms of concepts or skills needed for learners to accomplish steps in a task or a problem. Furthermore, instead of using sophisticated representations to capture student forgetting behaviors, we use the ordinary dot-product attention function to extract the time-aware information embedded in the student learning interactions. Extensive experiments show that such a simple baseline is able to always rank top 3 in terms of AUC scores and achieve 57 wins, 3 ties and 16 loss against 12 DLKT baseline methods on 7 public datasets of different domains. We believe this work serves as a strong baseline for future KT research. Code is available at https://github.com/pykt-team/pykt-toolkitWe merged our model to the \textsc{pyKT benchmark at https://pykt.org/.}.

  • 5 authors
·
Feb 22, 2023

When Normalization Selects the Sign: Auditing Robustness Ablations in Quantum Attention

Removing an input-scaling module changes both a classifier and the perturbations reaching its encoder. A robustness difference can therefore reflect the comparison rule as well as the module. We demonstrate this problem in a four-qubit quantum-attention detector on generated power-grid trajectories. A learned scaling module appears beneficial at a fixed physical attack budget, but matching an upper bound on perturbations at the encoder reverses the ordering. Neither comparison alone establishes a robustness benefit caused by the module. The initial test also perturbs clean examples into attacked examples while retaining their original labels; tests restricted to already attacked examples do not establish a benefit. Replacing a trained model's input scales disrupts detection. Retraining its linear classification layer restores the detection rate, but changes individual predictions, leaving the comparison descriptive rather than causal. Two further design checks explain why the input quantum Fisher information regularizer cannot train this model's query parameters, and why removing confidence bounds does not establish a larger certified radius. The evidence is limited to ten seeds, exact simulation, synthetic data, and a restricted set of attacks; classical baselines achieve better clean prediction. The practical lesson is to specify which perturbation budget is fixed, check that attacks preserve labels and interventions preserve predictions, and distinguish exploratory controls from confirmatory evidence.

  • 4 authors
·
Oct 1

Re^2Math: Benchmarking Theorem Retrieval in Research-Level Mathematics

Large language models are increasingly capable at closed-world mathematical reasoning, but research assistance also requires source-grounded use of the literature. When a proof reaches a non-trivial step, a useful assistant should determine whether the needed tool (e.g., a lemma) already exists, identify a suitable scholarly source, and verify that its assumptions align with the current proof context. To rigorously evaluate such capabilities, we introduce Re^2Math, a benchmark for tool-grounded retrieval from partial mathematical proofs. Each instance is built from a candidate instrumental citation in the proof of a main theorem, with hierarchical context and an optional leakage-controlled anchor hint. We also make the task source-grounded yet citation-agnostic in that any admissible theorem sufficient for the proof transition is accepted. Evaluation uses a release-frozen retrieval artifact, ensuring reproducibility, while the benchmark itself supports automatic, continual expansion with newly constructed instances. On the current benchmark test set, the best fixed-judge ToolAcc reaches 7.0%, despite substantially higher rates of source grounding, indicating that current systems often retrieve valid statements but fail to establish their applicability to the local proof step. By decoupling citation recall, grounding, and proof-gap sufficiency, Re^2Math transforms literature-grounded mathematical tool use into a controlled diagnostic task.

  • 4 authors
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May 8

WhatIf-Bench: Benchmarking Intervention-Aware Time Series Forecasting

Recent time series foundation models (TSFMs) can consume covariates in-context, extending zero-shot forecasting to problems driven by external factors. This enables scenario analysis: forecasting how a target responds to events that set covariates to chosen future values. Whether they can do this reliably is an open question. We introduce WhatIf-Bench, a benchmark measuring how well forecasters use covariates to forecast a target's response to future events. WhatIf-Bench is semi-synthetic: time series come from mechanistic simulators of data centers, power grids, road traffic, and water networks, with controlled covariate-target relationships grounded in each system. Each task presents a history of events intervening on covariates, then asks to forecast a future event that either replays seen values (Replay) or sets them to unseen ones (Novel). Varying the number of covariates, historical events, and event length yields 37,665 tasks. Evaluating TSFMs, frontier LLMs, and simple regression baselines, we find the LLMs reach the highest skill (improvement over a naive baseline), ahead of the best TSFMs. Every model forecasts well on Replay futures (48 to 85% skill) but drops to -7 to 50% on Novel futures, with the regression baselines falling the most. Skill on Novel futures also falls as events set more covariates jointly. More historical events raise skill on Novel futures across the board, but large differences remain. WhatIf-Bench reveals generalization to Novel futures as the core challenge, and offers a testbed toward arbitrary scenario analysis.

  • 9 authors
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Oct 20

Synthesizing Agentic Data for Web Agents with Progressive Difficulty Enhancement Mechanisms

Web-based 'deep research' agents aim to solve complex question - answering tasks through long-horizon interactions with online tools. These tasks remain challenging, as the underlying language models are often not optimized for long-horizon reasoning and exploration. Prior work has proposed workflows for constructing instruction-tuning datasets, often leveraging knowledge graphs. However, such methods typically lack fine-grained control over difficulty and quality, yielding synthetic data that falls short of capturing the complexity required for long-horizon reasoning. Furthermore, many studies conflate data and training effects by comparing models trained under different optimization recipes, making it difficult to isolate and evaluate the effectiveness of the data itself. We introduce a two-pronged data synthesis pipeline that generates question - answer pairs by progressively increasing task complexity until a frontier baseline web agent fails. The baseline agent plays multiple roles in this process: attempting the questions, validating factuality, checking for alternative answers, and enforcing filtering. To evaluate the effectiveness of our synthesis methods, we adopt a controlled training setup based on distillation from strong web agents. Experiments across multiple web-based benchmarks show that our dataset - despite being smaller - enables the training of more effective web agents than existing datasets. In particular, our data exhibits twice the diversity in tool-use actions, allowing models trained on it to achieve stronger performance while avoiding repetitive tool-calling behaviors.

  • 7 authors
·
Oct 15, 2025 2

Thought-Path Contrastive Learning via Premise-Oriented Data Augmentation for Logical Reading Comprehension

Logical reading comprehension is a challenging task that entails grasping the underlying semantics of text and applying reasoning to deduce the correct answer. Prior researches have primarily focused on enhancing logical reasoning capabilities through Chain-of-Thought (CoT) or data augmentation. However, previous work constructing chain-of-thought rationales concentrates solely on analyzing correct options, neglecting the incorrect alternatives. Addtionally, earlier efforts on data augmentation by altering contexts rely on rule-based methods, which result in generated contexts that lack diversity and coherence. To address these issues, we propose a Premise-Oriented Data Augmentation (PODA) framework. This framework can generate CoT rationales including analyses for both correct and incorrect options, while constructing diverse and high-quality counterfactual contexts from incorrect candidate options. We integrate summarizing premises and identifying premises for each option into rationales. Subsequently, we employ multi-step prompts with identified premises to construct counterfactual context. To facilitate the model's capabilities to better differentiate the reasoning process associated with each option, we introduce a novel thought-path contrastive learning method that compares reasoning paths between the original and counterfactual samples. Experimental results on three representative LLMs demonstrate that our method can improve the baselines substantially across two challenging logical reasoning benchmarks (ReClor and LogiQA 2.0). The data and code are released at https://github.com/lalalamdbf/TPReasoner.

  • 3 authors
·
Sep 22, 2024

Provably Data-driven Lagrangian Relaxation for Mixed Integer Linear Programming

Lagrangian Relaxation (LR) is a powerful technique for solving large-scale Mixed Integer Linear Programming (MILP), particularly those with decomposable structures, such as vehicle routing or unit commitment problems. By relaxing the coupling constraints, LR enables parallel subproblem solving and often yields tighter dual bounds than standard linear programming relaxations, which is crucial for efficient branch-and-bound pruning. While recent empirical work has shown promising results using machine learning to predict these multipliers, a theoretical understanding of such methods remains an open question. In this work, we bridge this gap by analyzing the problem of learning LR through the lens of Data-driven Algorithm Design, i.e., a statistical learning problem over a distribution of problem instances. Our contributions are as follows: first, we derive a generalization bound of O(s^{1.5}/N) for the learned multipliers, where s is the number of coupling constraints and N is the sample size. Second, we provide a minimax lower-bound of Ω(s/N), proving that a linear dependency is unavoidable. Third, we constructively close this theoretical gap by proving that Stochastic Gradient Ascent (SGA) with averaging achieves the minimax optimal rate Θ(s/N). Finally, we extend our framework to the learning-to-warm-start setting, proving that it achieves a fast, minimax-optimal rate of Θ(s/N) and establishing a theoretical advantage over direct multiplier prediction.

  • 3 authors
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May 24

Balancing the Budget: Understanding Trade-offs Between Supervised and Preference-Based Finetuning

Post-training of Large Language Models often involves a pipeline of Supervised Finetuning (SFT) followed by Preference Finetuning (PFT) using methods like Direct Preference Optimization. Both stages require annotated data that are very different in structure and costs. We study how to optimally allocate a fixed training data budget between the two stages, through extensive experiments spanning four diverse tasks, multiple model sizes and various data annotation costs. Our findings reveal that just SFT on the base model dominates performance in low-data regimes (<1,000 annotated examples). With larger data-budgets, we observe that a combination of SFT and PFT, often with increasing portions allocated towards preference data yields optimal performance. However, completely eliminating SFT and running PFT directly on the base model yields suboptimal performance, described as the cold start problem on tasks like mathematics. We observe that this is due to the distribution shift arising from using DPO directly on the base model to elicit step-by-step reasoning. This limitation can be effectively addressed by allocating even a small portion (<10%) of the budget to SFT first, resulting in performance improvements of 15-20% on analytical benchmarks like GSM8k. These results provide actionable insights for researchers and practitioners optimizing model development under budget constraints, where high-quality data curation often represents a significant portion of the total costs of model development.

  • 3 authors
·
Feb 16, 2025

Target-based Surrogates for Stochastic Optimization

We consider minimizing functions for which it is expensive to compute the (possibly stochastic) gradient. Such functions are prevalent in reinforcement learning, imitation learning and adversarial training. Our target optimization framework uses the (expensive) gradient computation to construct surrogate functions in a target space (e.g. the logits output by a linear model for classification) that can be minimized efficiently. This allows for multiple parameter updates to the model, amortizing the cost of gradient computation. In the full-batch setting, we prove that our surrogate is a global upper-bound on the loss, and can be (locally) minimized using a black-box optimization algorithm. We prove that the resulting majorization-minimization algorithm ensures convergence to a stationary point of the loss. Next, we instantiate our framework in the stochastic setting and propose the SSO algorithm, which can be viewed as projected stochastic gradient descent in the target space. This connection enables us to prove theoretical guarantees for SSO when minimizing convex functions. Our framework allows the use of standard stochastic optimization algorithms to construct surrogates which can be minimized by any deterministic optimization method. To evaluate our framework, we consider a suite of supervised learning and imitation learning problems. Our experiments indicate the benefits of target optimization and the effectiveness of SSO.

  • 5 authors
·
Feb 6, 2023