Machine learning interatomic potentials bridge the gap between quantum chemical precision and classical computational speed, enabling molecular dynamics simulations with first-principles accuracy. Their reliability is often improved through active learning, which iteratively expands the training set by identifying uncertain, out-of-distribution configurations. Existing uncertainty-quantification methods often involve a trade-off between computational cost and reliability, and generally cannot account for redundancy as an acquisition batch is assembled. Here, we introduce AdaptNTK, a single-model framework that measures uncertainty as a regularized Mahalanobis distance in empirical neural tangent kernel (NTK) feature space. With the NTK features fixed during acquisition, the uncertainty depends on the acquired configurations but not their reference labels. This allows the uncertainty to be updated recursively after each selection without retraining, reducing redundancy within an acquisition batch. On held-out rMD17 data, AdaptNTK achieves the highest mean correlations with force errors (Spearman 0.68, Pearson 0.71) and matches a three-member ensemble in error retention. In active learning experiments, AdaptNTK achieves the lowest force errors across rMD17 and Transition-1X, with particularly strong performance on transition-state configurations in Transition-1X. AdaptNTK provides a 2.6-fold speedup per Transition-1X cycle relative to the ensemble, providing efficient single-model uncertainty estimation with sequential updates for data-efficient active learning.
Recent Relational Deep Learning architectures have been proposed as foundation models for multi-table relational data, yet they impose constrained neighborhood budgets that force row truncation when an entity has many related records. We introduce Animus, a synthetic financial dataset in which predicting customer income requires aggregating up to tens of thousands of transactions. On the raw representation, three recently proposed models (RT, Griffin, RelGT) achieve $R^2 \le 0.18$; a single, routine, temporal pre-aggregation step recovers $R^2$ up to $0.65$. This questions whether current relational foundation models are ready for high-cardinality real-world data.
Denis Oliveira Correa, Francisco Galuppo Azevedo· 0 citations
Injecting frozen relational-encoder embeddings as soft tokens into a large language model (LLM) is a conceptually appealing fusion strategy: the encoder handles multi-table structure, the LLM handles language and reasoning, and no lossy text serialization is required. We test this hypothesis concretely by injecting embeddings from a frozen Relational Transformer (RT) into Qwen3.5-4B via a learned MLP projection and LoRA adaptation, trained first with supervised fine-tuning (SFT) on chain-of-thought reasoning traces and then with group-based reinforcement learning (GSPO). We evaluate across 10 binary classification tasks on 6 relational databases from RelBench, under four supervision regimes: single-task (ST), within-dataset (WD), cross-dataset (CD), and all-task (ALL). The hybrid model does not consistently outperform standalone RT: it is frequently below random, highly sensitive to serialization format and relational-token budget, and unstable under RL training. We report these negative results and analyze the failure modes, arguing that soft-token fusion requires stronger alignment objectives and schema-aware design before it can serve as a reliable route to relational prediction.
Francisco Galuppo Azevedo, Clarissa Lima Loures· 0 citations
Conventional federated learning (FL) relies on parameter averaging, which forces clients to be doubly homogeneous: it demands an identical architecture and degrades under non-IID data. Real-world deployments usually break both assumptions. We sidestep both by building a decentralized knowledge distillation framework in which each client evaluates its peers'model snapshots on its own local data and distills from the resulting soft predictions. Because knowledge is transferred through the shared class posterior, clients are free to run different architectures; and because every teacher is evaluated on the student's own device, raw data never leaves the client, with no central server or public dataset required. Within this setting, we identify and address an under-examined problem: how to combine the peer teacher predictions. Existing methods, like uniform averaging, ignore how knowledge reliability varies across teachers and classes. We propose Class-wise Reliability-Aware Distillation (CRAD), which, per class, first discards teachers that disagree with the peer consensus and then takes a weighted average of the rest, weighting each teacher by its per-class reliability (precision, or inverse variance). Since the variance of an accuracy from $n$ samples scales as $1/n$, support enters automatically: among the teachers that survive filtering, a teacher is trusted for a class to the degree that it is both accurate and well-evidenced for it. On three image-classification benchmarks (CIFAR-10, CIFAR-100, and PathMNIST colon pathology), across heterogeneous architectures under severe non-IID skew, CRAD consistently outperforms competing methods in global accuracy.
Baraa Bilbeisi, Mengchen Fan, Baocheng Geng et al.· 1 citation
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Group relative policy optimization for reinforcement learning with verifiable rewards (RLVR) typically uses a fixed importance-sampling (IS) ratio clipping boundary across all rollouts. We identify a key limitation: rare correct rollouts on harder problems and abundant correct rollouts on easier problems are clipped at comparable rates, despite contributing very different learning signals. Rollouts with low group success exhibit larger IS ratios and carry stronger gradient signal for exploration and solving new problems, yet are disproportionately suppressed by fixed clipping. To address this, we propose Group Adaptive Clipping Policy Optimization (GAPO), a plug-in modification to GRPO methods that adapts the clipping boundary to the rollout advantage. GAPO is motivated by a reverse-KL trust-region perspective, which suggests that rollouts with larger learning signal should receive proportionally greater update headroom. GAPO requires no reward shaping and preserves the standard PPO/GSPO surrogate while adapting only the clipping threshold. Across Qwen and Llama models, GAPO consistently improves both Pass@1 and Pass@k over fixed clipping and advantage-shaping baselines on math reasoning and coding benchmarks where the pass rates by the base model are relatively low.
Sheng Jia, Xiao Wang, S. Kasiviswanathan et al.· 0 citations
The linear recurrent neural network (LRNN) is a simple model for studying how much memory a network builds up as it trains. For uncorrelated inputs, earlier work found that training itself settles the network between keeping the past and reacting only to the present. Real sequences are correlated, and we solve the learning dynamics exactly for correlated inputs. In the solution, keeping the past carries a cost. The whole effect of correlation lands on that cost. This cost reduces to the earlier one when inputs are uncorrelated and grows once they are positively correlated. Three findings follow. (1) Correlation reshapes the course of learning, not only its end. Memory builds, overshoots, and is partly removed, and the settled network keeps less of the past. (2) Memory switches off at a threshold set by one number, how much each input resembles the one just before it. Neither sequence length nor longer-range correlation moves this threshold. Memory is worth keeping only when the task needs the previous input more than the current input already supplies it through correlation with the past. (3) The best network changes too. Zero error demands a feedthrough, a path that passes the current input straight to the network's output and remembers nothing, and training builds it unprompted when given one spare hidden dimension. Our work turns one property of the input into a prediction of whether a network learns memory and explains why correlated data turns recurrent networks into change detectors.
This paper presents a multi-branch fusion framework for detecting and characterising the propagation of health misinformation in online social networks (OSNs). Grounded in the Elaboration Likelihood Model (ELM) and the Theory of Planned Behaviour (TPB), the model fuses transformer-based semantics with rhetorical cues, stance representations, and psychologically motivated proxies in a unified multi-task architecture. In addition to binary classification, we introduce the Cognitive Propagation Score (CPS), an interpretable post-hoc auxiliary score computed from psychologically motivated, text-derived cues capturing argument complexity, emotional intensity, and content-derived virality potential, to support diffusion-risk reasoning when engagement ground truth is incomplete or unavailable. Experiments on three benchmark datasets, Constraint, COVID--19\_FNIR, and Monkeypox, show strong classification performance, achieving ROC--AUC up to 0.9999 on COVID--19\_FNIR, while propagation-oriented ranking achieves near-perfect agreement when engagement-derived supervision is available (Monkeypox, Spearman's $\rho = 0.9952$) and similarly high ranking alignment under proxy-based supervision on COVID--19\_FNIR ($\rho = 0.9954$). Compared with representative literature baselines, the fusion model improves detection on Constraint and COVID--19\_FNIR, while Monkeypox remains more challenging, reflecting domain- and signal-specific differences. Ablation analysis further indicates that psychological and rhetorical branches provide complementary gains beyond semantic embeddings. Overall, the framework bridges cognitive theory and neural modelling to improve transparency and to support scalable misinformation monitoring, with future work required to validate CPS against human-centred diffusion judgements.
Mkululi Sikosana, Sean Maudsley-Barton, Oluwaseun Ajao· 0 citations
We combine neural network means with exact Mat\'ern kernel regressions of their residuals and of their learned features, and evaluate the pairing on two public emulation problems with published baselines: the structural-mechanics benchmark of de Hoop et al. and the OCO-2 radiative-transfer emulator of Lamminp\"a\"a et al. On structural mechanics the combination reaches 4.55% test error, matching the best published architecture, and 5.38% against a published 6.49% in the low-data regime. On OCO-2 it improves on the published Gaussian-process emulator on that problem's own test points, outright on two of the three spectral bands; the same kernel that trails the network tenfold on the raw state overtakes it on the network's features, and we measure why (the target's squared native-space norm drops about fortyfold at fixed effective dimension) and prove the mechanism. Where the two families tie instead, the residuals of every architecture we train correlate above 0.86 and their shared component is flat in diversity and sample size, which reads the published plateau as a property of the data. Supporting results include a second-moment identity that predicts stacking outcomes from measured correlations, an optimal-recovery certificate, and a distribution-free coverage band, the only uncertainty signal that survives our tests.
Conformance suites for quantized GEMM kernels ask whether two implementations agree within a tolerance. We measure what such a suite can detect. Injecting nine faults into a reference INT8 pipeline over 8,232 layer--fault--regime cells of Qwen3-1.7B, we find that every one of five epilogue faults -- scale precision, double rounding, multiplication order, output truncation, fused ordering -- moves the output by at most a single bfloat16 spacing, and by exactly one whenever it moves it at all, across 5,880 cells. A tolerance of one spacing is therefore blind to the entire class by construction: four of the five faults are detected by no check in the suite, and the fifth only under power-of-two scales. Faults that violate the accumulator's exactness preconditions, or that break operand sharing, are detected without exception, and a null fault never fires. What a tolerance-based suite of this shape establishes is therefore narrower than interchangeability: that the preconditions hold, that operands are shared, and that differences stay within one spacing. The power-of-two constraint that exposes the one detected fault is also deployable. Requantizing every weight scale to its nearest power of two makes CUTLASS and Triton agree bitwise at every linear layer (196/196 and 252/252, against 8/196 and 10/252 under the checkpoints'own scales) and yields byte-identical generated token sequences at 1.7B, 8B and 14B (8/8 prompts, against 0/8 at all three). Observed perplexity point estimates are +0.32%, -0.28% and +0.48%; the 90% intervals cover zero at the two smaller sizes but not at 14B, reaching +0.71% and +0.76%. A previously reported +157% perplexity for this intervention was an artifact of a probe that rewrote scales without requantizing the weights; separating the effects attributes 99.8% of it to the resulting weight--scale mismatch rather than to the power-of-two constraint itself.
Human mobility is central to urban planning, transportation, public health, and emergency response, yet fine-grained trajectory data are often proprietary, restricted, and privacy-sensitive. Large language models (LLMs) offer a potential alternative by generating plausible mobility traces and predicting individual movement, but their ability to infer aggregate neighborhood-level mobility remains unclear. We evaluate zero-shot LLMs on Census Block Group-level mobility prediction across four U.S. metropolitan areas using anonymized Cuebiq data to construct point-level, trajectory-level, and temporal mobility outcomes, paired with sociodemographic and built-environment predictors. We compare LLM predictions with supervised baselines and introduce a directional alignment analysis to test whether LLM-implied predictor effects agree with empirical OLS and Jonckheere-Terpstra trends. Supervised models achieve 0.580 average accuracy, compared with 0.435 for the best LLM, with spatial extent outcomes showing the strongest predictability but also the largest LLM-baseline gaps. Directional analysis shows that LLMs often rely on coarse, stable predictor-level priors that remain similar across outcomes and cities, including asymmetric treatment of protected-group predictors. Overall, LLMs can partially recover aggregate mobility patterns from urban context, but their predictions should not be treated as structurally grounded without auditing empirical alignment and potential bias.
Saad Mohammad Abrar, Eesha Kurella, Arnav Dadarya et al.· 0 citations
Goal-directed optimization is essential for steering molecular generators to propose candidates with desired properties. However, it is often implemented with policy-gradient reinforcement learning, which requires a generation-trajectory log-probability whose form depends on the model architecture and generation procedure. This makes an optimizer difficult to reuse across architectures and conditional generative designs. Supervised fine-tuning needs none of that machinery, but its update is driven by a fixed dataset, so the reward never enters the update. We introduce Elite-Weighted Supervised Fine-tuning (EW-SFT), which uses reward to guide elite selection of high-scoring molecules, and updates the model by its own pretraining loss on that set. Ablations show that reward information is passed primarily through elite selection, rather than through continuous weighting within the selected set. Because the update consumes only scored molecules and the model's native loss, the same rule applies across autoregressive, masked-diffusion, and discrete-flow generators, and across de novo, motif-extension, and linker-design tasks. Under a fixed budget of 3D shape alignment oracle calls on two kinase reference compounds, EW-SFT consistently outperforms the corresponding native optimizers. It further improves goal-directed optimization under a 2D similarity oracle on four held-out references and achieves comparable performance on a sample-efficiency benchmark without a trajectory-level RL formulation. These results demonstrate that EW-SFT is a unified and effective optimizer across molecular generators, design constraints, references, and oracles.
Shiyun Wa, Yifei Wang, A. G. Green et al.· 0 citations
Corrosion accounts for approximately 4% of global GDP, and reliable prediction is essential for timely mitigation. Machine learning effectively predicts corrosion rates from composition, microstructure, and environmental variables, but cannot explain the underlying mechanisms. A reliable approach in safety-critical materials engineering requires not only accurate retrieval but also mechanistically defensible reasoning, a capability that existing factuality metrics cannot assess. This work presents a domain-adapted retrieval-augmented generation framework for corrosion knowledge synthesis, demonstrated on magnesium alloy corrosion. Three open-weight language models (Llama-3.1-8B, Qwen-2.5-7B, Mistral-7B) are fine-tuned on 3,309 expert-verified question-answer pairs from 840 peer-reviewed papers and integrated with a hybrid dense-lexical retrieval pipeline. Retrieval augmentation produces Token F1 gains of 143-194%, with system faithfulness of 0.964 and context recall of 0.988. Blind external validation on newly published literature and in-house electrochemical data confirms trend-level generalisation. Reason Map, a proposition-graph framework, is further introduced; it independently constructs directed evidence graphs from generated answers and retrieved literature, enabling systematic detection of causal direction inversions and unsupported inferential leaps that flat factuality metrics cannot expose. The modular architecture can be applied across domains, offering a generalizable blueprint for trustworthy AI-assisted knowledge synthesis to circumvent corrosion, which can also be applied to other engineering domains.
Bharath M N, R K Singh Raman, Alankar Alankar· 0 citations
A weeklong summer workshop brought higher education faculty to campus to explore how AI and machine learning materials can be adapted for their classrooms.
Adaptive AI agents can help make BIM data more machine-readable by navigating IFC models, interpreting inconsistent information, and mapping it to defined standards. In this blog, Alok Rawat shares findings from a real-world pilot in construction workflows. The post Adaptive AI Agents in Construction Workflows appeared first on GPT-Lab.
What does it take to trust AI-driven HVAC optimization? Our AI Model Factory combines agents, machine learning, reinforcement learning and deterministic checks in a governed workflow designed for messy, real-world building data. The post We built an AI factory for HVAC control appeared first on GPT-Lab.
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