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478documentos

25últimos 7 días

arXiv AI Papers

Stationarity Constraints Improve Both Energies and Densities of Machine-Learned Exchange-Correlation Functionals

Empirical exchange-correlation functionals are fitted on fixed orbitals but used self-consistently, so better energies often come with worse densities. We show that the Brillouin residual of a trained functional on the Kohn-Sham orbitals of an accurate density controls, to first order, both the self-consistent density shift and the gap between fitted and self-consistent energies. Penalizing it requires no self-consistent-field solution during training. Trained on 6 energies and 11 CCSD densities, a neural meta-GGA surpasses SCAN in both atomization energies and densities of unseen molecules.

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arXiv AI Papers

SCDM: Scalable Causal Discovery in Nonlinear Temporal Systems with Meta-Learning

Causal discovery from nonlinear multivariate time series is challenging in high-dimensional systems, where the number of candidate directed relations grows quadratically with the number of variables. Existing methods are often limited by target-wise model fitting, repeated conditional testing, or expensive graph-search procedures. We propose SCDM, a shared-parameter meta-learning framework for scalable temporal causal discovery. SCDM treats each target variable as a task while learning a shared temporal predictor and a shared causal-strength matrix across tasks. Each meta-episode updates only a subset of target-variable tasks, allowing the model to accumulate structural evidence across the full system without exhaustive target-wise optimization. After training, a post-training graph readout converts the learned predictor into continuous directed causal scores for threshold-independent evaluation. We also provide a finite-error recovery principle showing that, under fully observed delayed-system assumptions and a positive risk-gap condition, thresholding SCDM scores recovers the graph when statistical, meta-optimization, and readout errors are below the population margin. Experiments on controlled synthetic, neuroimaging-inspired, high-dimensional, and real-world temporal benchmarks demonstrate competitive causal recovery and improved scalability in large temporal systems.

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arXiv AI Papers

Adaptive Multi-Token Prediction: How far should we go?

Multi-token prediction (MTP) can accelerate language-model decoding by drafting several tokens and verifying them in a single target-model pass. However, the best speculation horizon changes with context: longer drafts offer greater amortization when reliable, but can waste compute on suffixes discarded after a rejection. Unlike autoregressive drafting, where a stopping rule can decide token by token, MTP must fix the horizon before drafting, as all heads fire in the same forward pass. We therefore formulate horizon selection as an online control problem, using verification feedback to learn how far the draft can be trusted in each context, and introduce Adaptive Multi-Token Prediction (AMTP): a lightweight controller that requires no retraining and leaves the exact verifier unchanged. To guide horizon selection, we characterize the expected number of tokens committed at each horizon via acceptance survival, the probability that a draft prefix is fully accepted. Before each round, AMTP predicts how far the draft is likely to survive and picks the horizon with the highest expected tokens per second, learning freely from every verification pass. Theoretically, we show that any online learner's prediction error translates into throughput regret against the best horizon for each context, and in turn into a bound on wall-clock completion time. With online gradient descent, this regret is sublinear. Across five draft-target pairings built on Llama-3.1-8B-Instruct with Medusa heads, Meta's MTP models, and Qwen3-4B-Inst-2507-MTP, evaluated on AIME 2025 and GSM8K, AMTP decodes up to 4.1x faster than standard decoding and matches or outperforms the fixed window in 8 of 10 settings, with throughput gains of up to 10%.

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arXiv AI Papers

Evolving Agent Interfaces

Computer-use agents are limited by the interfaces humans give them. An agent may type a spreadsheet cell by cell when a single line of code would do, or print all two thousand lines of a file through a shell to find one function. Both the interfaces and the knowledge of when to use each are built by hand, which cannot keep pace with new applications, workflows, and models. We argue that interface design should itself be an agent capability. We introduce Agent S4, an autonomous computer-use scientist that builds Evolving Agent Interfaces from task experience. A meta-agent examines task agents' trajectories on synthetic training tasks, without success labels, and constructs and revises interfaces and usage knowledge in a repository. Population-based evolution then selects which repositories to develop further by their performance on validation tasks the meta-agent never sees, favoring changes that generalize beyond the seen tasks. On OSWorld V2, Agent S4, with Qwen3.8-27B and the evolved repository of interfaces, sets a new state of the art in open-source computer-use agents, reaching 21.3% binary score, 3.8 times the same model with fixed interfaces. This is above both GPT-5.5 (13.0%) and Claude Opus 4.8 (20.6%), at about 4.3% and 1.5% of their respective costs. On ScienceBoard, the evolved interfaces improve the success rate from 41.4% to 58.6% with the same model. These results suggest that useful interfaces can be evolved from experience, making autonomous interface design a source of improvement complementary to advances in models and harnesses. We open-source our code at https://github.com/simular-ai/agent-s.

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arXiv AI Papers

When Do LLMs Help with Feature Selection? A Systematic Empirical Study

Large language models (LLMs) can leverage semantic feature names alongside summary statistics for tabular feature selection, yet it remains unclear when such information improves subset selection relative to established statistical methods. We investigate this question within an 18-dataset framework comprising 10 datasets for Group Relative Policy Optimization (GRPO) training, 2 for checkpoint validation, and 6 held-out evaluation datasets. We compare five classical baselines, frozen Qwen2.5-7B and Llama-3.3-70B selectors, and two GRPO-adapted Qwen2.5-7B models, reporting classification ROC-AUC and regression R^2 separately and using dataset-wise ranks for cross-task comparison. Across five seeded evaluation partitions, classical selectors generally achieve higher predictive performance than the tested 7B LLM/RL selectors, including under a pre-specified ~33% feature budget with strict train-only classical fitting, while the 7B selectors retain compact subsets. A cardinality-matched semantic sensitivity experiment shows that, for Zero-shot Qwen-7B, informative feature names improve regression performance over anonymized and shuffled alternatives (+0.1964 and +0.1606 mean R^2), whereas aggregate classification differences are smaller (+0.0159 and +0.0084 ROC-AUC) and dataset-dependent. These results characterize when semantic information benefits LLM-based feature selection and show that classical selectors remain strong baselines for predictive tabular feature selection.

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arXiv AI Papers

CollabSciReM: Aligning Language Models for Scientific Conversations via Science-Aware Reward Decomposition

Large Language Models (LLMs) are increasingly used as research collaborators for hypothesis refinement, methodological planning, and technical analysis across multi-turn interactions. In this setting, a useful assistant must be accurate, methodologically justified, logically consistent, and token-efficient. Current alignment approaches rarely achieve all of these together. Instruction-tuned models gain conversational quality through verbosity, and we show that science-agnostic general collaborative rewards compress responses at the expense of scientific rigor. We propose CollabSciReM, a goal-conditioned reward framework that decomposes the session-level reward into conversational quality, scientific rigor, and structural efficiency. We also introduce SciQuality, a pairwise evaluation of multi-turn research conversations grounded in 300 held-out scientific papers and scored on six dimensions: methodological soundness, justification, logical consistency, factual correctness, novelty, and responsiveness. Fine-tuned on 8.62K synthetic research conversations, CollabSciReM is preferred on SciQuality over a science-agnostic reward baseline trained on the same data for all four Llama and Qwen models, including a 65.3% win rate at matched response length. For the 7B and 8B models, CollabSciReM outperforms the science-agnostic reward baseline on the primary metric in 8 of 10 single- and multi-turn benchmark settings. In a blind study, domain experts rated CollabSciReM significantly higher on novelty than the general-reward variant and reported fewer hallucinated responses than both the general-reward variant and the base model.

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arXiv AI Papers

SliMOO: Interpretable Multi-Objective Evolutionary Search for LLM Depth Pruning

As large language models (LLMs) grow more powerful, their scale makes them costly to serve. Depth pruning offers a practical route to efficiency by directly reducing memory and latency without hardware-specific support. However, we observe that transformer layers exhibit markedly different task-dependent layer contributions, whereas existing depth-pruning methods ignore this heterogeneity and thus tend to optimize for a narrow domain or benchmark rather than preserve broad capability. This suggests that LLM depth pruning should be formulated as a multi-objective optimization problem rather than a single-score ranking problem. We propose SliMOO, an interpretable multi-objective evolutionary search framework for LLM depth pruning. SliMOO first uses single-layer removal probing to construct a task-layer importance map, which provides an interpretable view of task-shared and task-specific layers and serves as a search prior. It then performs a Pareto-aware evolutionary search for pruning masks, where candidates are generated under the guidance of the task-layer prior, scored by their deviation from the dense model on each task, and retained through NSGA-II environmental selection. Across the Llama-3.1 and Qwen3 model families, SliMOO consistently achieves stronger multi-task trade-offs than rule-based, greedy, and scalarized baselines. For example, on Llama-3.1-70B at 25% sparsity, it improves the math-domain average from 24.33% to 34.40% and the code-domain average from 35.03% to 39.14%. Code will be made available at https://github.com/AMD-AGI/SliMOO.

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arXiv AI Papers

Newton-Based Methods for Bilevel Optimization Beyond Lower-Level Strong Convexity

Bilevel optimization provides a framework for machine learning tasks such as hyperparameter optimization, data reweighting, and meta-learning. Existing Newton-based bilevel methods typically rely on the classical hypergradient formula, which is generally unavailable when lower-level solutions are nonunique and the lower-level Hessian is singular. We develop two Newton-based methods beyond lower-level strong convexity by exploiting curvature shared by the lower-level and multiplier updates. Newton-based GALET handles potentially singular lower-level curvature under a positive spectral-gap condition, exploiting its range structure to avoid the squared-Hessian multiplier system used in GALET. Newton-based BAMM uses a strongly convex aggregation model when the lower-level objective is convex and the upper-level objective is strongly convex in the lower-level variable. We establish convergence guarantees and improved complexity bounds relative to GALET and sl-BAMM under the corresponding assumptions. We further introduce GNBO, a generalized Newton-based framework that captures the shared-curvature structure of the proposed methods and several existing Newton and quasi-Newton bilevel methods. Experiments on synthetic problems, data hyper-cleaning, and GPT-2 data reweighting evaluate the proposed methods across different bilevel learning tasks.

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arXiv AI Papers

First-Order LoRA Training with Phone NPUs

On-device fine-tuning lets a large language model (LLM) learn from its user's private data without uploading it. Low-rank adaptation (LoRA) reduces the trainable parameters, but each first-order training step still multiplies by the frozen base-model weights during the forward pass, activation recomputation, and input-gradient computation. A phone's neural processing unit (NPU) already holds these weights for inference; using it for training also requires computing input gradients, which its inference interface does not support. We present a system that runs all three frozen-weight products on the NPU while keeping the training graph, adapters, and optimizer on the CPU. Its input-gradient kernels reuse the resident weight tiles and the forward dequantizer, avoiding a transposed weight copy and ensuring forward and backward use the same effective weights. To preserve usable gradients, the system selects precision by gradient sensitivity and applies a per-row range guard for half-precision (FP16) outputs. Its runtime fuses the remaining CPU operators and overlaps NPU execution with adapter computation, while resumable execution and thermal pacing let training proceed as a background job. We evaluate it on two Qualcomm Snapdragon platforms using four LLMs from the Qwen and Llama families. Our workloads cover nightly personalization with labels supplied on the phone and the public LaMP-2 benchmark; comparisons include an optimized CPU trainer, a phone-GPU trainer, forward-only training, and GPU-trained references.

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arXiv AI Papers

Medical Fine-Tuning Reshapes, Not Reduces, Patient-Facing AI Risk: A Rubric-Based, LLM-Judge Evaluation Framework

Patient-facing medical question answering with large language models (LLMs) is moving from research demonstrations to production deployments, yet evaluation remains anchored on factual correctness. Factuality is necessary but not sufficient: a response can be factually grounded and still issue a directive that, if acted on, would harm the patient. We introduce a risk-sensitive evaluation framework that scores responses by the presence and severity of six categories of risk-bearing language (treatment directives, contraindications, dosage expressions, urgency-triage cues, high-alert medication mentions, and overconfident assertions), anchored on published clinical harm taxonomies. Severity is classified by a three-judge LLM ensemble. We apply this framework to six 7-9B instruction-tuned models, three general (Mistral-7B, Phi-3.5-mini, Llama-3.1-8B) and three medically adapted (BioMistral-7B, OpenBioLLM-Llama3-8B, Med42-Llama3-8B), on 200 real patient questions from the K-QA benchmark. Two findings emerge. First, ensemble risk-bearing language is statistically independent of factual hallucination rate (pooled Spearman ρ= -0.065, n = 300, 95% CI [-0.18, +0.05]; distance correlation = 0.10, independence test p = 0.24). Second, medical fine-tuning does not reduce aggregate risk but reshapes it: continued-pretraining adaptations (BioMistral, OpenBioLLM) consistently suppress high-alert medication mentions while amplifying overconfident assertions, whereas clinical instruction-tuning (Med42) suppresses dosing only, without amplifying overconfidence. Per-category Krippendorff α is fair to good for the four linguistically anchored categories (0.53-0.71) and low for the two clinical-judgment-dependent categories (0.19, 0.31), indicating where automatic safety evaluation is and is not yet reliable. We release the rubric, judge prompts, and evaluation code.

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