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HiPoly: a hierarchical polymer-native AI framework for property prediction and generative design

Polymeric materials are central to modern technologies, with applications ranging from energy to health and transportation. Although AI has made significant advances in materials discovery, the hierarchical structure of polymers across multiple length scales makes them inherently difficult to represent in a unified and physically meaningful way. Here we introduce HiPoly, a polymer-native AI framework that processes complete polymer descriptions through a three-level hierarchical graph architecture built on the G2RINS representation. HiPoly encodes stochastic inter-monomer connectivity, composition, and molecular weight directly within its architecture, using physically motivated design principles that mirror the multi-scale nature of polymeric systems. The framework establishes an end-to-end AI-driven workflow from experimental formulation data to property prediction, generative molecular design, and physics-based validation through molecular simulations, all unified by a single polymer representation. We demonstrate state-of-the-art prediction accuracy for thermophysical properties of multi-component polymer systems, with ablation studies confirming that each hierarchical design choice contributes independently to model performance. As an example, the generative design pathway is applied here to the discovery of sustainable alternatives to persistent fluorinated polymers, where it is possible to identify and independently validate PFAS-free candidates with target surface-energy properties. This work demonstrates how polymer-native AI can accelerate discovery by linking representation, prediction, and design across complex polymer chemistries.

arXiv AI Papershace 2 meses

LoRA-TSD: Tangent-Space Spectral Descent for LoRA via Muon-Style Updates

Low-rank adaptation (LoRA) is the standard way to fine-tune large models, yet when its two factors are trained independently, the update ignores the geometry of the low-rank weight change it induces. We introduce LoRA-TSD, an optimizer that treats every LoRA step as a tangent vector of the fixed-rank matrix manifold and takes the spectral-norm steepest-descent step of Muon inside that tangent space, mapping the result back to the factors through a retraction native to the LoRA parametrization. The step avoids expensive operations on full weight matrices, and its retraction is up to 2.8cheaper than the truncated-SVD retraction used by prior manifold methods. We prove that the Frobenius-norm version of our surrogate recovers LoRA-Pro, and we identify the tangent-projected gradient, the Riemannian gradient of the manifold, as the stationarity measure natural to LoRA training and computable from the factor gradients alone. Under this measure we give the first global convergence guarantees for both LoRA-Pro and LoRA-TSD, with rates that drive the factor-gradient norms to zero. Across six commonsense and natural-language-inference benchmarks with Llama-3.2-1B, Llama-3.1-8B and Qwen3-32B, LoRA-TSD outperforms every competing LoRA optimizer and stays robust to the adapter rank. Code is available at https://github.com/brain-lab-research/LoRA-TSD.

arXiv AI Papershace 2 meses

Neural operators approximate strongly continuous convex monotone semigroups

We approximate strongly continuous convex monotone semigroups by learning their Chernoff-type one-step operators with neural operators. First, we introduce the general class of so-called Chernoff-neural operators and show in a universal approximation theorem that they can approximate the Chernoff one-step operators arbitrarily well. By using stability estimates between weighted Hölder spaces, the one-step approximation error can be propagated through the iterations which yields universal approximation of the corresponding semigroup. Second, we introduce the more specialized class of envelope-neural operators for envelope semigroups which allows us to derive quantitative approximation rates. Finally, we illustrate the effectiveness of these neural operators in several numerical examples arising from non-linear partial differential equations, stochastic optimal control and stochastic processes under model uncertainty.

arXiv AI Papershace 2 meses

DKL: Decoupled Knowledge Learning for Instruction-Tuned Language Models

RAG has become the de facto method for incorporating new, corpus-specific knowledge into an instruction following LLM (Instruct LLM). Although RAG-based prompting improves factual grounding, it fails when retrieval is incorrect or incomplete, leading to hallucinations. Finetuning methods such as RAFT and PA-RAG enhance RAG by injecting new knowledge into the model's parameters, but require generating a massive amount of synthetic QA that covers the entire corpus. Extended Pre-Training (EPT) on the text corpus avoids the need for comprehensive synthetic data generation but compromises an Instruct LLM's instruction-following capabilities, necessitating instruction fine-tuning (IFT) after pre-training. However, IFT is costly and may be infeasible due to the unavailability of an instruction-tuning corpus. In this work, we propose DKL-Decoupled Knowledge Learning for Instruction-Tuned Language Models. Instead of doing EPT on the Instruct LLM, DKL performs EPT on its corresponding base LLM to infuse new knowledge. These knowledge infused weights are then merged with the Instruct LLM, imparting new knowledge without affecting their instruction-following capabilities. DKL is a lightweight method that avoids expensive instruction fine-tuning and relies on model merging to infuse the new knowledge into the Instruct LLM without destroying its instruction following capabilities. Empirical results show that DKL improves RAG accuracy from 54.17 to 79.26 on retrieval failure cases, while outperforming prior approaches with substantially less training data.

arXiv AI Papershace 2 meses

Eliciting ESG Preferences for Reinforcement Learning-Based Portfolio Optimization

Modern portfolio management increasingly demands a balance between traditional risk-adjusted returns and strict Environmental, Social, and Governance (ESG) mandates. Current Reinforcement Learning (RL) approaches typically optimize for a single ESG provider, neglecting the significant divergence in rating methodologies across the industry and the unintuitive nature of manually weighting conflicting objectives. This paper addresses these limitations by formulating ESG-aware portfolio optimization as a Multi-Objective Reinforcement Learning (MORL) problem that simultaneously incorporates ratings from three distinct ESG agencies. To bridge the gap between high-dimensional algorithmic trade-offs and human decision-making, we integrate a Preference Elicitation framework using Gaussian Processes. This system enables practitioners to infer their latent utility functions through intuitive pairwise comparisons of candidate portfolios based on their Sharpe ratios and aggregate ESG scores. We systematically evaluate our framework by employing Large Language Model (LLM) personas to simulate Portfolio Managers operating under varied regional contexts. Empirical results using historical market data reveal that regional backgrounds fundamentally shift the derived preference weights. For instance, European-based personas tend to prioritize ESG alignment over financial returns, while Texas-based personas favor risk-adjusted performance. This work offers a highly adaptable framework that successfully aligns multi-objective algorithmic trading with diverse, real-world human sustainability preferences.

arXiv AI Papershace 2 meses

Unfolding the Leech Lattice: Fused Multi-Shell Decoding and VRAM Layouts for 2-Bit LLM Weights

Leech-lattice vector quantization holds the strongest reported 2-bit quality under its own evaluation protocol. Its kernel decodes one shell; we found no implementation of the multi-shell decoder the rate requires. This paper supplies one and measures its serving cost for decode-phase GEMV at batch 1. First, a serving path for the full 301-class codebook: an offline expansion into GPU layouts and a fused dequantize-plus-matvec kernel reading them without warp divergence, verified against f64. Second, the in-VRAM rate is a design axis distinct from the on-disk rate. Four bit-exact layouts timed in one process show binary bit planes beating one-hot masks on size and speed at constant bandwidth (4.80 bits per weight, 2.15x FP16). Below 4.3 bits a second, irregular stream enters; at 3.6 the decode stops being shifts and masks. Third, deployed four-bit (AWQ) and two-bit (QTIP) GEMV kernels run in the same process. The trellis kernel reads 2.40x fewer bytes than our served layout and runs 2.27x faster at near-equal fractions of their byte bounds: the time gap tracks the traffic gap, the price of unfolding a codebook too large for a lookup table. Fourth, the validity envelope: the trellis kernel outruns our no-weights control, so our launch geometry sets that floor, and on a second memory hierarchy every lattice arm falls below FP16. With the output head held identical across arms, the kernel-and-format path gains 1.11x, 1.29x and 1.41x end to end at 4B, 8B and 14B; with an int8 output head the served 4B reaches 87.0 tok/s in 2.60 GB. The quality cost, 1.38x perplexity and 14.7 MMLU points at 4B, shrinks across the three sizes measured.

arXiv AI Papershace 2 meses

Loom: Weaving Diagnostic Strands into Free-Text Consensus via Embedding-Space Reweighting

Aggregating noisy, conflicting textual hypotheses into a reliable consensus is a fundamental challenge when deploying NLP systems in real-world industrial settings. While monolithic Large Language Model (LLM) agents offer unbounded expressivity for tasks like Root Cause Analysis (RCA), they suffer from context limits, compounding hallucinations, and prohibitive inference latency. Traditional weak supervision offers statistical rigor but is mathematically restricted to discrete classes. We present Loom, a generative consensus framework deployed for real-world RCA that bridges these paradigms. Loom aggregates open-form hypotheses emitted by modular heuristics (diagnostic templates dynamically populated with episode-specific entities, times, and metrics) by projecting them into a continuous embedding space, and resolves conflicting signals with an iterative centroid-based reweighting algorithm. The resulting consensus weights ground a single lightweight LLM synthesis step. Evaluated on the OpenRCA benchmark, Loom occupies the accuracy--efficiency Pareto frontier: it matches a state-of-the-art autonomous agent on Bank and Market-2 and trails on Market-1 and Telecom, while using a single LLM call per incident on all four datasets (26faster; 33with an 8B-parameter synthesizer). We discuss our deployment experience, highlighting lessons learned regarding the trade-offs between agentic depth and inference latency, negative results in redundancy detection, and how deterministic consensus fosters trust among Subject Matter Experts~(SMEs).

Hacker News (AI)hace 2 meses

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arXiv AI Papershace 2 meses

Online Reinforcement Learning in the Met Office Unified Model through Distributed Model-Agent Coupling

Machine-learnt corrections can complement numerical weather prediction only if they adapt to the evolving model state while preserving dynamical consistency and numerical stability. To test this within a global forecasting model, we couple the Met Office (UKMO) Unified Model (UM) with distributed RL agents through rank-local tensors. A DDPG actor shares weights across the 70 vertical model levels of each atmospheric column and applies bounded potential-temperature corrections to the model tendencies. Across ten nudged training forecasts, nudging calculations towards the UKMO operational analysis provides an immediate counterfactual target. The frozen policy is then evaluated in a non-nudged forecast for inference. The coupled workflow successfully completes training and remains numerically stable in the evaluated case. Relative to a matched native UM forecast at +6 h, the learnt policy reduces Z_{500} MAE in four of six latitude bands, including reductions of 45.8% and 40.8% in the northern and southern tropics. MSLP error too decreases in three bands, with a maximum reduction of 27.3% at 0-30°N. This single-case experiment demonstrates significant promise and feasibility of distributed online learning followed by non-nudged inference, laying the groundwork for RL-based bias correction and parametrisations within operational systems.

arXiv AI Papershace 2 meses

Spectral Initialization and Scheduled Graph Smoothness for Uncertain Knowledge Graph Completion

Uncertain knowledge graphs (UKGs) extend knowledge graphs by assigning each triple a continuous confidence score. Since most possible triples lack observed confidences, recent methods rely on semi-supervised learning to generate pseudo-labels. These methods initialize entity embeddings without using the confidence-weighted graph, discarding its global community and hub structure. We introduce QUEST, which adds no trainable parameters to the standard confidence-distribution learning pipeline. First, QUEST initializes entity embeddings using the smallest non-trivial eigenvectors of the confidence-weighted graph Laplacian, incorporating community and hub structure before training. Second, QUEST applies an unbiased mini-batch Dirichlet energy regularizer to enforce early-stage structural consistency. On two UKG datasets, QUEST improves confidence prediction and link prediction on six of eight metric-dataset pairs over prior methods and matches the previous best on the remaining two, while removing the instability spike observed on dense graphs. These results indicate that spectral structural priors combined with a graph Dirichlet energy regularizer improve accuracy, training stability, and checkpoint reliability in UKG completion.

arXiv AI Papershace 2 meses

Orthogonal Ensembles and Tested Explanations for Performer-Independent Body-Motion Emotion Recognition

We study body-only, 12-class acted-emotion classification from skeleton motion under leave-performer-out (LPO) evaluation, a hard, underdetermined setting: chance is 8.3%, and a protocol-matched reproduced STGCN++ baseline reaches only 25.73 +/- 4.03% Macro-F1. We show that reliable gains come not from a new architecture but from combining eleven models with orthogonal error modes: under 10-fold LPO cross-validation on the labeled training performers, an equal-weight logit-mean ensemble reaches 36.80 +/- 4.00% per-fold Macro-F1, a protocol-matched +11.07 pp (+43% relative) over the same-split reproduced baseline. Our central contribution is a tested explanation suite: for a strong ensemble member, part-masking and counterfactual edits show (rather than assert) that its decisions depend on motion-grounded body-region evidence, and this region saliency aligns with rule-based Laban Movement Analysis (LMA) attributes far more than with classical kinematics: region-level saliency-LMA Spearman rho = +0.500 versus +0.033, roughly 15x, and the alignment holds for the submitted 11-way ensemble itself at rho = +0.517; the audit is post hoc and needs no retraining. The same suite faithfully reports a negative: within-window temporal saliency is diffuse rather than localized.

arXiv AI Papershace 2 meses

Rethinking the Teacher-Student Framework for Test-Time Adaptation

Test-Time Adaptation (TTA) has recently emerged as a promising strategy that allows the adaptation of pre-trained models to changing data distributions at deployment time, without access to any labels. To mitigate error accumulation, researchers have widely adopted the teacher-student framework, though its long-term stability is often taken for granted. In this work, we challenge the common strategy of setting the teacher weights to an exponential moving average of the student by showing that error accumulation still occurs, although it is mostly apparent on longer sequences compared to those commonly utilized. We analyze the stability-plasticity trade-off within the teacher-student framework and propose to use an intransigent teacher that does not update its weights. Surprisingly, we show that this simple change allows TTA methods to significantly improve their performance on multiple datasets with longer scenarios and result in increased robustness to changes in hyperparameters. Finally, we show that those changes can be seamlessly and effectively applied to various architectures and experimental setups, including semantic segmentation. The code is available at https://github.com/dmn-sjk/intransigent_teacher.

arXiv AI Papershace 2 meses

Debias-SparseGPT: Bias-Aware Pruning for Large Language Models

Model compression techniques such as pruning and quantization facilitate the efficient deployment and acceleration of Large Language Models (LLMs). However, recent studies show that weight sparsification methods, such as SparseGPT, can amplify existing biases in models, with outputs varying significantly depending on persona cues in the prompt. In this paper, we introduce Debias-SparseGPT, a post-training pruning method incorporating representational debiasing using a second-order term defined over demographically contrasting inputs. We perform empirical validation of our method over a wide range of generative LLMs. Across models and sparsity regimes (25%, 50%, and structured 2:4 sparsity), Debias-SparseGPT consistently reduces pruning-induced bias compared to SparseGPT while preserving model perplexity and zero-shot accuracy. Under the most restrictive 2:4 structured sparsity pattern, which most aggressively degrades model quality, augmenting the calibration set with long-context, content-rich examples further improves both downstream performance and fairness. Overall, Debias-SparseGPT advances the bias-performance trade-off while preserving the computational efficiency of sparse models.

arXiv AI Papershace 2 meses

DeepAffinity: Long-Term Aspect Preference Prediction in eCommerce using Small Language Models

We explore predicting eCommerce user preferences for product aspects such as brand, size, and color - a task we define as Aspect Affinity. Solving this task improves customer understanding and enables fine-grained personalization in recommendation, search, and marketing. We frame Aspect Affinity as a temporal prediction task: forecasting a users future aspect choices from their time-ordered interaction history, capturing long-term preferences that evolve beyond the current session. To this end, we propose DeepAffinity, which leverages Small Language Models (SLMs) with structured prompts and specialized prediction heads fine-tuned for this task. We show DeepAffinity outperforms standard generative fine-tuning methods, while general-purpose open-source LLMs perform poorly without task-specific tuning, highlighting their limits in modeling nuanced behavior. Finally, DeepAffinity enhances recommendation quality on a large-scale multinational eCommerce platform.

arXiv AI Papershace 2 meses

CivBench: A Long-Horizon Benchmark for Tool-Mediated Agents in Civilization VI

We present CivBench, an open-source benchmark for evaluating language model agents in long-horizon, tool-mediated environments through the Model Context Protocol (MCP). A single episode spans 300+ turns and produces thousands of tool calls over a large action space, requiring sustained planning, state monitoring, and execution under partial observability. The environment exposes 76 MCP tools and a narration layer that converts visual game state into structured text. We use CivBench to characterise agent behaviour across four model families in 23 admissible runs. The sample is a pilot, not a model ranking: aggregate outcomes do not reliably discriminate models at this scale. Instead, we introduce two interface-level metrics that the environment makes measurable: Proactive Monitoring Rate (PMR), capturing whether agents actively query latent strategic state, and RAG@10, capturing whether commitments stated in structured planning reflections are executed within ten subsequent turns. Across runs we observe two consistent patterns under a shared playbook protocol. Agents under-monitor strategically relevant state that is available but requires explicit querying: despite playbook guidance to query victory progress every 20 turns, agents do so only every 30 to 75 turns, and in 7 of 20 detectable defeats they failed to query within the 20 turn warning window before game end. Agents also frequently fail to execute near-term commitments stated in their own planning reflections (RAG@10 between 48.2% and 65.8% across models). Both patterns arise despite tool access and explicit guidance, and we interpret them as deviations under instruction rather than absences of capability. We release the environment, scenarios, logs, metrics, and analysis pipeline at https://github.com/lmwilki/civ6-mcp

arXiv AI Papershace 2 meses

Scalable Kronecker-Fisher Approximation: Efficient Hessian Analysis for Billion-Parameter Language Models Compression

In this paper, we propose a scalable Kronecker-based approximation that captures cross-layer interactions without storing the entire Fisher matrix, enabling practical Hessian analysis for billion-parameter networks where full computation is infeasible. Our approach reveals consistent vulnerability patterns: value projection layers exhibit the highest sensitivity and strongest cross-layer correlations across multiple model families, while other components exhibit architecture-specific behaviors. Through extensive experiments on quantization, sparsification, inter-layer corruption, and post-corruption fine-tuning, we demonstrate that our approximation strongly correlates with both performance degradation and recovery. Our framework provides a practical, theoretically grounded tool for identifying fragile components in large models, opening new avenues for guided compression and optimization strategies, such as mixed-precision allocation, layer-wise sparsity, and adaptive low-rank decomposition across layers and even individual weight groups.

arXiv AI Papershace 2 meses

When Decodability Is Not Enough: Logical Validity Representations, Behavioral Dissociation, and Causal Tests in Language Models

Large language models can look capable of logical reasoning, but correct or incorrect answers alone tell us little about what the model represents internally. We study logical verification in five open-weight transformer models using matched valid--invalid premise--claim pairs that vary across inference families, semantic domains, templates, and difficulty levels. Despite near-chance behavioral performance, logical validity is often almost perfectly decodable from hidden states and remains strongly decodable under held-out templates, domains, and inference families. Validity also remains highly decodable on behaviorally incorrect examples in the conditions where correctness-conditioned evaluation is well defined. At the same time, exhaustive leave-one-out tests reveal clear limits to this generalization, and interventions along probe-derived validity directions have only weak, nonspecific effects compared with random controls. Our results suggest that representing validity, expressing it in behavior, and using it causally are distinct. Validity related information can be strongly decodable from a model's hidden states without being reliably expressed in its output.

arXiv AI Papershace 2 meses

IFW-BLS: Dual-Robust Broad Learning System with Intuitionistic Fuzzy Wave Loss

Broad Learning System is an efficient randomized learning model that expands network width through feature and enhancement nodes and estimates the output weights without deep backpropagation. Its standard least-squares training, however, is vulnerable in two different ways: (i) large residuals caused by noise, outliers, or corrupted labels can dominate the objective, and (ii) all samples are treated as equally reliable even when some lie in ambiguous or locally conflicting regions. This paper proposes IFW-BLS, an Intuitionistic Fuzzy Wave Broad Learning System that addresses these two sources of fragility within one optimization model. The first robustness mechanism is residual-level protection, obtained by replacing the squared loss with the bounded, smooth, and asymmetric wave loss. Boundedness prevents extreme residuals from receiving unbounded influence, while asymmetry allows positive and negative deviations to be penalized differently when the dominant error direction varies. The second mechanism is sample-level credibility control, obtained through intuitionistic fuzzy scores that combine global class-center consistency with local neighborhood conflict. The resulting model evaluates the wave loss on credibility-weighted residuals, so unreliable samples are down-weighted before the bounded loss further limits the effect of extreme errors. A Nesterov accelerated gradient based optimizer is used to solve the proposed objective, avoiding the explicit matrix inversion used in conventional BLS. Experiments on UCI benchmark datasets validate the superiority of the proposed IFW-BLS model over the baseline models; additional corruption experiments also show more stable performance than BLS under noise and outlier contamination.

arXiv AI Papershace 2 meses

Before the Script, Set the Stage: How Worldview Simulation Amplifies Psychologically Grounded Persuasion in Multi-Turn Jailbreaking

Multi-turn jailbreak attacks demonstrate that harmful intent can be distributed across dialogue, yet existing methods obscure what conversational mechanisms drive vulnerability. We introduce BLUEPRINT, a safety-evaluation framework separating a factorized social-influence strategy space from WORLDVIEWSIM, a cross-turn situational context module. Monte Carlo Tree Search optimizes turn-level combinations of 18 theory-grounded influence factors across a four-turn trajectory. Across six frontier models, BLUEPRINT achieves near-ceiling ASR on major open-weight and proprietary models, while requiring the fewest average queries (2.46). The resulting trajectories further reveal model-specific vulnerability among resistant targets: each responds to distinct influence factors and strategy transitions, yet all share a common recovery pathway-shifting toward concrete, executable task framing consistently escapes hard-refusal states. Ablations confirm operational cues matter most: making requests actionable has the largest impact, gain framing is unusually potent, and some legitimacy appeals can backfire. These findings suggest robust multi-turn safety requires monitoring not only harmful content, but also how dialogue state makes unsafe requests appear concrete and locally executable.

arXiv AI Papershace 2 meses

Adaptive Critical Token-Aware Retrieval for Repository-Level Code Generation

The repository-level code generation task requires synthesizing code that satisfies task requirements while remaining consistent with the target repository context. Since real-world repositories often exceed the input length limits of LLMs, existing approaches commonly adopt retrieval-augmented generation (RAG) to provide repository-specific context. Despite improving repository-context retrieval, existing methods typically provide context as task-level support, without explicitly identifying the critical tokens that require fine-grained repository context during generation. During the autoregressive generation process of LLMs, errors often concentrate at a small number of decisive positions: once such tokens are generated incorrectly, subsequent code may follow an incorrect semantic path and eventually lead to functional failure. We refer to these positions as "critical tokens". In this paper, we propose ACToR, an adaptive critical token-aware retrieval framework for repository-level code generation. ACToR identifies critical tokens during generation and triggers targeted retrieval on demand to provide repository context at these decisive positions. In addition, we design a position-aware weighting method for dense retrievers to prioritize context that is more informative for generation. We evaluate ACToR on two representative repository-level benchmarks, RepoExec and CoderEval. Experimental results show that ACToR consistently outperforms state-of-the-art methods, achieving relative improvements of 8.4% on RepoExec and 15.4% on CoderEval. Beyond performance gains, we systematically quantify the impact of critical tokens, revealing their central role in major generation failures and highlighting the necessity of targeted retrieval strategies. We provide the code and data at https://github.com/DeepSoftwareAnalytics/ACToR.