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01.
arXiv (CS.LG) 2026-06-11

Provable Recovery of Locally Important Signed Features and Interactions from Random Forest

arXiv:2512.11081v2 Announce Type: replace-cross Abstract: Feature and Interaction Importance (FII) methods are essential in supervised learning for assessing the relevance of input variables and their interactions in complex prediction models. In many domains, such as personalized medicine, local interpretations for individual predictions are often required, rather than global scores summarizing overall feature importance. Random Forests (RFs) are widely used in these settings, and existing interpretability methods typically exploit tree structures and split statistics to provide model-specific insights. However, theoretical understanding of local FII methods for RF remains limited, making it unclear how to interpret high importance scores for individual predictions. We propose a novel, local, model-specific FII method that identifies frequent co-occurrences of features along decision paths, combining global patterns with those observed on paths specific to a given test point. We prove that our method consistently recovers the true local signal features and their interactions under a Locally Spike Sparse (LSS) model and also identifies whether large or small feature values drive a prediction. We illustrate the usefulness of our method and theoretical results through simulation studies and a real-world data example.

02.
arXiv (CS.AI) 2026-06-15

Elastic Queries Reinforcement Learning: Self-Aware Policy Execution for VLA Models

arXiv:2606.14375v1 Announce Type: cross Abstract: Vision-language-action (VLA) models are powerful action generators for robot manipulation, but they are typically executed with fixed inference and replanning schedules. This rigidity ignores the uneven difficulty of robot control: contact-rich or uncertain states may need more computation and fresher feedback, while easier states can often be handled with fewer inference steps and longer open-loop execution. We propose Elastic Queries Reinforcement Learning (EQRL), a framework that makes each VLA policy query elastic. A lightweight latent-schedule adaptor jointly selects the latent input, denoising budget, and action chunk length, without fine-tuning the underlying VLA model. To make scheduling difficulty-aware, EQRL trains a critic over the joint latent-schedule action and derives a state difficulty signal from critic ensemble disagreement. This signal guides compute toward difficult states, while a learned residual allows task-driven correction. We formulate variable chunk execution as query-level macro-action RL with chunk-dependent discounting and an amortized number-of-function-evaluations (NFE) budget. Across simulation and real-robot manipulation, EQRL reduces amortized inference cost while preserving or improving task success.

03.
arXiv (CS.AI) 2026-06-17

Agentic Discovery of Non-Canonical Antimicrobial Peptides with AMPGAN v3

arXiv:2606.17127v1 Announce Type: cross Abstract: Antimicrobial resistance causes to over a million deaths annually. Antimicrobial peptides (AMPs) are a promising solution, but generative AMP models are not yet ready to design peptides with non-natural amino acids and/or chemical modifications, which are essential for real-world peptide drugs. We present AMPGAN v3, a multi-objective conditional GAN that expands the generative vocabulary to D-amino acids and N/C-terminus modifications such as amidation. By separating adversarial and activity-aware supervision across two specialized discriminators, AMPGAN v3 substantially improves training stability and outperforms prior generative AMP models on external classifiers. We validated five candidates spanning three structural classes in vitro; two showed activity against Gram-positive strains, with the best candidate reaching MIC 8 {\mu}g/mL against B. subtilis. To support downstream curation, we further present PepCraft, a multi-agent framework for end-to-end AMP discovery in which a Planning Agent orchestrates specialized executors for generation, filtering, and verification. Its prioritization recommendations align with our in vitro outcomes. Together, these contributions let us examine, on a small but real scale, how generative and agentic AI compose in therapeutic peptide discovery. Code: https://github.com/marszzibros/AMPGANv3

04.
arXiv (CS.CL) 2026-06-16

GRACE: Step-Level Benchmark for Faithful Reasoning over Context

Many reasoning tasks require models to reason over input context, from document-grounded question answering to rule-based deduction. Chain-of-Thought (CoT) prompting produces traces that appear transparent, yet individual steps can silently deviate from the source evidence, even when the final answer is correct. Existing methods detect hallucinations at the response level but fail to identify where in the chain a failure occurs or what type it is. We introduce GRACE, the first human-annotated step-level faithfulness benchmark with a data-driven error taxonomy for context-grounded textual reasoning. GRACE covers CoT traces from 10 models across 4 source datasets, with each step annotated for faithfulness, error category, and natural language explanation. A data-driven taxonomy, discovered bottom-up via unsupervised clustering, organizes failures into two tracks: GRACE-Inference (deductive errors) and GRACE-Grounding (factual grounding errors), with four categories each. The evaluation set is human-annotated and challenging by design. Our experiments reveal substantial headroom for current models. In addition, integrating step-level faithfulness signals into reinforcement learning pipelines improves both downstream accuracy and reasoning reliability.

05.
bioRxiv (Bioinfo) 2026-06-19

Children's DNA Methylation and Family Dynamics in a Congo Basin Subsistence Community: Links with Parental Conflict and Fathers' Caregiving

Family environments may contribute to children's long-term health through biological processes, including epigenetic regulation such as DNA methylation (DNAm). However, most studies in this area focus on Euro-American populations while also rarely including fathering data. The current study investigated children's blood DNAm associations with positive (father caregiving) and negative (parental conflict) family dynamics in a smaller-scale subsistence society living in the Congo Basin rainforest. We measured DNAm from dried blood spots of 54 children (mean age=8.48 years) and conducted three epigenome-wide association studies aimed at discovering differential co-methylated regions (CMRs) associated with family dynamics. Via path models, we investigated the health implications and shared contribution of family factors of the identified CMRs. Differential DNAm associated with family dynamics was localized to genes related to stress, immunology, development, and aging, thus possibly linking to children's physical health and were simultaneously connected to other family factors such as number of siblings. Our findings suggested similarities in biological embedding of family factors across socio-ecologically diverse contexts.

06.
medRxiv (Medicine) 2026-06-16

Fidelity-Derived Quantum Dissimilarity-Enhanced k-Nearest Neighbor Algorithm for Arterial Hypertension Prediction

We present a quantum-enhanced version of the classic k-Nearest Neighbors (kNN) classification algorithm, applied to the prediction of arterial hypertension. The traditional Euclidean distance metric of the kNN algorithm is replaced with a Fidelity-derived quantum dissimilarity measure to evaluate the similarity between data samples. We map classical real-world clinical and ECG-derived data features into quantum states via the Dense-Angle Encoding, which efficiently utilizes parameterized rotation gates to pack multiple features into minimal qubits while maintaining pure states. We evaluate the performance of the dissimilarity measure using both the noiseless state vector Simulator and the IBM Qiskit Estimator primitives. The quantum circuit demonstrates robust predictive capabilities comparable to the classical model. While it does not claim computational supremacy over the classical baseline, the framework proves that fidelity-based similarity is a physically meaningful and efficient approach for hybrid quantum classical classification.

07.
arXiv (CS.CV) 2026-06-11

ISAP-3D: Identity-Slot Aligned Part-Aware 3D Generation

Part-aware 3D generation aims to synthesize structured objects with semantically meaningful components, yet often suffers from structural ambiguity due to identity-layout entanglement. Existing methods either infer part identity and spatial layout implicitly, which can lead to unstable part allocation (e.g., slot swapping or part merging), or rely on strong layout conditions that are difficult to obtain in practice. We attribute this ambiguity to identity-slot permutation freedom: without explicit identity-slot alignment, the correspondence between semantic parts and generation slots is not identifiable during training, allowing multiple slot assignments to fit the same supervision and leading to inconsistent decomposition. Based on this insight, we argue that stable part-aware generation requires identity-aligned one-to-one slot modelling. We therefore propose an identity-slot aligned framework, ISAP-3D, which anchors each part with semantic identity tokens and performs identity-conditioned one-to-one layout prediction, followed by layout-conditioned geometry synthesis. Structured local-global conditioning maintains identity alignment across semantic, spatial, and geometric stages. We also construct a part-level dataset with a unified semantic protocol to enable learnable and consistent identity-slot alignment. Extensive experiments demonstrate improved structural stability, controllability, and robustness over state-of-the-art part-aware generation baselines.

08.
arXiv (CS.LG) 2026-06-19

Computational Methods and Challenges in Cell-Free DNA Analysis for Multi-Cancer Early Detection

arXiv:2606.20174v1 Announce Type: new Abstract: Cell-free DNA (cfDNA) is a promising avenue for non-invasive multicancer early detection (MCED), in that, it can enable multiple cancer detection simultaneously from a single blood draw, with particular sensitivity to cancers that currently lack established screening programs. Here we review the computational methods developed between 2022 and 2025 for cfDNA-based MCED. We focus on how fragmentomics and epigenetic features are extracted and analyzed to detect cancer at early stages. We first briefly outline the biological basis of cfDNA signals, then review classical statistical and machine learning approaches alongside deep learning frameworks including autoencoder-based models. For each method we discuss biological interpretability, validation strategy, and readiness for clinical integration. Furthermore, we categorize the current challenges into technical, computational, and methodological while outlining open problems in the field. This review shows that multimodal ensemble approaches have the strongest promise for clinical integration and the highest readiness. However, for better assessment of future work and side-by-side comparison, standardization of evaluation protocols and reporting results will be crucial.

09.
arXiv (CS.CV) 2026-06-15

Optimizing Rank for High-Fidelity Implicit Neural Representations

Implicit Neural Representations (INRs) based on vanilla Multi-Layer Perceptrons (MLPs) are widely believed to be incapable of representing high-frequency content. This has directed research efforts towards architectural interventions, such as coordinate embeddings or specialized activation functions, to represent high-frequency signals. In this paper, we challenge the notion that the low-frequency bias of vanilla MLPs is an intrinsic, architectural limitation to learn high-frequency content, but instead a symptom of stable rank degradation during training. We empirically demonstrate that regulating the network's rank during training substantially improves the fidelity of the learned signal, rendering even simple MLP architectures expressive. Extensive experiments show that using optimizers like Muon, with high-rank, near-orthogonal updates, consistently enhances INR architectures even beyond simple ReLU MLPs. These substantial improvements hold across a diverse range of domains, including natural and medical images and novel view synthesis, with up to +9 dB PSNR over the same architecture. Code is available at (https://rank-inrs.github.io).

10.
arXiv (CS.CV) 2026-06-16

Hierarchical Fine-Grained Aerial Object Detection

Fine-grained aerial object detection, driven by the intrinsic granularity of real-world object categories, is crucial for advanced scene understanding in remote sensing. Existing methods largely inherit the paradigm of coarse-grained object detection, relying solely on single-label supervision and thus struggling to distinguish model-level categories with subtle structural differences. However, for each specific model (e.g., Boeing 787), structured prior knowledge such as attributes and hierarchies offers discriminative semantics across multiple granularities. Motivated by this, we present ExpertDet, a scheme that incorporates expert-informed cues to enhance fine-grained aerial object detection. Specifically, we design Vision-aware Masked Attribute Modeling (VMAM), which aligns attribute semantics with visual structures by reconstructing randomly masked attributes from visual cues, enabling the detector to capture subtle structural distinctions. We further propose Hierarchical Visual Instance Promotion (HierVIP), which builds a visual prototype tree based on hierarchical relations and imposes taxonomy-aware constraints to preserve cross-level semantic continuity while enhancing category discrimination. Moreover, we curate a new fine-grained object detection benchmark for Precise recognition of model-specific Ships and Planes from aerial imagery, PSP, covering 106 ship classes and 30 airplane models, respectively, featuring the most extensive collection of model-specific categories among existing aerial object detection datasets to date. We benchmark state-of-the-art object detection algorithms on the PSP benchmark. Extensive evaluation demonstrates that ExpertDet consistently outperforms other fine-grained competitors across hierarchy levels. The dataset, benchmark, and code are available at https://nnnnerd.github.io/PSP-Benchmark/.

11.
arXiv (CS.CV) 2026-06-15

Improving Lunar Topography with Deep Learning Schrödinger Bridges

Increasing the resolution of planetary topography models can enable a better understanding of surface processes and geomorphology; however, existing analytical super-resolution methods are expensive and difficult to apply at large scales. Generative models provide the tools to learn complex relationships within data and can be applied at scale due to hardware accelerators and parallelization. We present a diffusion-based Schrödinger Bridge (SB) generative modeling approach for lunar topography super-resolution, connecting the distribution of low-resolution topography to that of high-resolution topography, incorporating physically-constraining optical imagery. Our approach is inspired by existing Shape-from-Shading methods, which improve a priori low-resolution topography by using optical images at the target resolution. We train SBs on a novel dataset of rendered lunar topography, emulating optical imagery from the Lunar Reconnaissance Orbiter Narrow Angle Camera. The result is a flexible approach for topography super-resolution which can provide pixel-level uncertainties in the reconstruction.

12.
arXiv (CS.AI) 2026-06-18

DeepInflation: an AI agent for research and model discovery of inflation

arXiv:2601.14288v2 Announce Type: replace-cross Abstract: We present DeepInflation, an AI agent designed for research and model discovery in inflationary cosmology. Built upon a multi-agent architecture, DeepInflation integrates Large Language Models (LLMs) with a symbolic regression (SR) engine and a retrieval-augmented generation (RAG) knowledge base. This framework enables the agent to automatically explore and verify the vast landscape of inflationary potentials while grounding its outputs in established theoretical literature. We demonstrate that DeepInflation can successfully discover simple and viable single-field slow-roll inflationary potentials consistent with the latest observations (with the ACT DR6 results taken as an example) or any given $n_s$ and $r$, and provide accurate theoretical context for obscure inflationary scenarios. DeepInflation serves as a prototype for a new generation of autonomous scientific discovery engines in cosmology, which enables researchers and non-experts alike to explore the inflationary landscape using natural language. This agent is available at https://github.com/pengzy-cosmo/DeepInflation.

13.
arXiv (quant-ph) 2026-06-16

Adiabatic preparation of a fractional quantum Hall fluid by coherently pumping atoms from a Bose-Einstein condensate

arXiv:2606.15951v1 Announce Type: cross Abstract: We propose a protocol to adiabatically prepare a many-particle fractional quantum Hall fluid of bosonic ultracold atoms exploiting a time-dependent coherent coupling of a strongly interacting atomic state with a large dilute Bose-Einstein condensate. Starting from an empty cloud, atoms with well-defined angular momentum are coherently pumped into the fluid by Raman beams with a Laguerre-Gauss profile. Compared to number-conserving schemes which rely on finite-size-induced topological gaps, we identify an adiabatic path in the Fock space which avoids crossing topological phase transitions and thus maintains a sizable adiabatic gap open at all times. The efficiency of our preparation protocol is numerically assessed for typical experimental parameters up to particle numbers that largely exceed the experimental state-of-the-art. The crucial advantage of including an anharmonic confinement is finally highlighted.

14.
arXiv (CS.AI) 2026-06-12

SymQNet: Amortized Acquisition for Low-Latency Adaptive Hamiltonian Learning

arXiv:2606.12808v1 Announce Type: cross Abstract: Adaptive Hamiltonian learning is central to calibrating and characterizing quantum devices. In an adaptive controller, choosing the next experiment is itself a computation. Bayesian design rules are recomputed after every posterior update, and that step can take seconds. Across hundreds of shots, those seconds become a significant wall-clock cost for adaptivity. We introduce SymQNet, an amortized reinforcement-learning approach for low-latency adaptive Hamiltonian learning. SymQNet learns a posterior-conditioned acquisition policy offline, then uses a fast policy forward pass online while retaining Bayesian posterior feedback. On transverse-field Ising benchmarks, SymQNet substantially reduces acquisition latency relative to bounded Fisher-information search and bounded two-step Bayesian active learning by disagreement (BALD). At five qubits, it reduces acquisition-only decision latency by $47.1\times$ and $72.6\times$ relative to these online baselines; at twelve qubits, full simulated steps take $1.02$ s for SymQNet versus $13.27$ s for bounded two-step BALD. Overall, we show that learned acquisition can make adaptive Hamiltonian learning practical for repeated low-latency workloads.

15.
arXiv (quant-ph) 2026-06-15

Sensitivity of polaron-molecule observables to MDR/GUP-like ultraviolet deformations at low energies via quantum computing

arXiv:2606.14479v1 Announce Type: new Abstract: We show that impurity many-body observables can display enhanced sensitivity to ultraviolet deformations of generalized-uncertainty-principle and modified-dispersion-relation type at accessible energy scales. Using a deformed polaron-molecule Hamiltonian constructed to preserve the infrared sector, we quantify the impact of such deformations on spectral and Ramsey observables and implement the corresponding dynamics in a controlled quantum computing setting. We identify regimes near the polaron-molecule crossover where small ultraviolet deformations are strongly amplified, leading to experimentally resolvable changes in quasiparticle properties and spectral response. Our results establish a concrete sensitivity-based route to low-energy quantum-gravity phenomenology in a well-defined many-body platform and delimit the validity of the effective description. Furthermore, we report experimental validation on the QRed superconducting quantum processor (BSC-CNS).

16.
arXiv (CS.AI) 2026-06-12

From Digital to Physical: Digital Agents as Autonomous Coaches for Physical Intelligence

arXiv:2601.21570v2 Announce Type: replace Abstract: The field of Embodied AI is witnessing a rapid evolution toward general-purpose robotic systems, fueled by high-fidelity simulation and large-scale data collection. However, this scaling capability remains severely bottlenecked by a reliance on labor-intensive manual oversight from intricate reward shaping to hyperparameter tuning across heterogeneous backends. Inspired by LLMs' success in software automation and science discovery, we introduce \textsc{EmboCoach-Bench}, a benchmark evaluating the capacity of LLM agents to autonomously engineer embodied policies. Spanning 32 expert-curated RL and IL tasks, our framework posits executable code as the universal interface. We move beyond static generation to assess a dynamic closed-loop workflow, where agents leverage environment feedback to iteratively draft, debug, and optimize solutions, spanning improvements from physics-informed reward design to policy architectures such as diffusion policies. Extensive evaluations yield three critical insights: (1) autonomous agents can qualitatively surpass human-engineered baselines by 26.5\% in average success rate; (2) agentic workflow with environment feedback effectively strengthens policy development and substantially narrows the performance gap between open-source and proprietary models; and (3) agents exhibit self-correction capabilities for pathological engineering cases, successfully resurrecting task performance from near-total failures through iterative simulation-in-the-loop debugging. Ultimately, this work establishes a foundation for self-evolving embodied intelligence, accelerating the paradigm shift from labor-intensive manual tuning to scalable, autonomous engineering in embodied AI field.

17.
arXiv (CS.CL) 2026-06-19

Characterizing Narrative Content in Web-scale LLM Pretraining Data

The narrative composition of web-scale LLM pretraining corpora remains largely unexplored even though narrative is a fundamental mode of human communication. We present the first fine-grained study of narrative features in Dolma, a 3-trillion-token open pretraining corpus. Drawing on narrative theory, we design a framework spanning three core narrative elements (agency, setting, and events) operationalized as 11 interpretable dimensions. After sampling and annotating a diverse set of 400 passages, we finetune and validate NarraBERT, a RoBERTa-based model for fine-grained narrative prediction. We apply NarraBERT to 3M passages, resulting in a new dataset, NarraDolma. We find (i) narrative structure is measurable at scale across extremely heterogeneous data, (ii) we uncover a continuous, multidimensional narrative structure underlying web text, and (iii) narrative qualities are unequally distributed across pretraining sources and topics in ways that current curation practices neither measure nor account for. Our framework, dataset, and analyses provide a foundation for understanding how narrative qualities are distributed in LLM pretraining data and for studying how data composition affects narrative reasoning tasks. We publicly release NarraDolma and NarraBERT.

18.
arXiv (CS.CL) 2026-06-18

Dango: A Strictly L1-Only Large Language Model for Studying Second Language Acquisition

We introduce Dango, a 1.8B-parameter large language model designed for controlled studies of L1-to-L2 (Japanese-to-English) transfer in second language acquisition (SLA). While previous studies have explored SLA in language models, they have predominantly relied on smaller or non-decoder models, limiting their ability to generate open-ended text and reducing their suitability as practical L2 simulators. We identify a key challenge when scaling models to this size: L2 contamination within the "monolingual" pretraining corpus used for L1 acquisition. To address this, we propose a filtering method to reduce premature exposure to English while preserving realistic, minimal exposure. We then fine-tune the model on LLM-generated L2-learning lessons to simulate the L2 acquisition process. Our evaluations confirm that Dango develops human-like L2 production patterns, outperforming both unfiltered and standard multilingual baselines. We release the model, data, and code to facilitate reproducible computational SLA research and learner-facing applications.

19.
arXiv (CS.LG) 2026-06-17

Dropout Neural Network Training Viewed from a Percolation Perspective

arXiv:2512.13853v2 Announce Type: replace Abstract: In this work, we investigate the existence and effect of percolation in training deep Neural Networks (NNs) with dropout. Dropout methods are regularisation techniques for training NNs, first introduced by G. Hinton et al. (2012). These methods temporarily remove connections in the NN, randomly at each stage of training, and update the remaining subnetwork with Stochastic Gradient Descent (SGD). The process of removing connections from a network at random is similar to percolation, a paradigm model of statistical physics. If dropout were to remove enough connections such that there is no path between the input and output of the NN, then the NN could not make predictions informed by the data. We study new percolation models that mimic dropout in NNs and characterise the relationship between network topology and this path problem. The theory shows the existence of a percolative effect in dropout. We also show that this percolative effect can cause a breakdown when training NNs without biases with dropout; and we argue heuristically that this breakdown extends to NNs with biases.

20.
arXiv (CS.CV) 2026-06-11

DynaTok: Token-Based 4D Reconstruction from Partial Point Clouds

We address 4D reconstruction from partial point cloud sequences, where depth-sensor observations are incomplete, unordered, and lack explicit temporal correspondences. This geometry-only setting is challenging due to missing observations and ambiguous dynamics. While recent progress has largely relied on image-based methods, existing point-based approaches typically focus on single objects, assume relatively complete inputs, or require explicit correspondences. To address these limitations, we propose DynaTok, a point-based framework for correspondence-free 4D reconstruction from partial point cloud sequences without images. DynaTok encodes frames into compact latent tokens, aggregates incomplete observations over time with a Transformer-based spatiotemporal encoder, and decouples geometry and motion through residual tokens in a unified model. A flow-matching decoder then reconstructs complete, temporally consistent 4D point-cloud sequences conditioned on the latent tokens. Experiments on object- and scene-level benchmarks demonstrate improved reconstruction quality and temporal coherence from partial point cloud observations. Project page: https://wrchen530.github.io/dynatok/.

21.
arXiv (CS.CV) 2026-06-19

VisDom: Sparse Novel View Synthesis with Visible Domain Constraint

Sparse novel view synthesis (NVS) remains challenging due to the ambiguity of recovering 3D geometry from few input views. While NeRF- and Gaussian Splatting (GS)-based methods perform well with dense supervision, they often overfit in sparse settings, producing floating artifacts and inconsistent geometry. Silhouette consistency is commonly used as a regularizer, but it remains insufficient, as silhouette-consistent regions can extend beyond the true object geometry. We introduce VisDom, a learning-free geometric constraint that augments classical carving-based visual hull reconstruction by enforcing a minimum multi-view visibility requirement. Specifically, we define a visible domain as the subset of 3D space observed by at least $K$ views and use it as an additional filtering criterion on top of standard silhouette-based reconstruction. This provides a stronger spatial prior in sparse-view settings. We integrate VisDom into both implicit (NeRF) and explicit (GS) pipelines by restricting volumetric sampling and guiding Gaussian placement during optimization. Experiments on three challenging datasets show consistent improvements in sparse-view NVS, enabling high-quality object-centric reconstruction from as few as four input images. Our method is domain-agnostic, requires only silhouettes, and introduces no learned parameters, making it a simple complement to existing approaches. Applying VisDom on top of GaussianObject further improves performance on Omni3D and MipNeRF360, while matching or surpassing it at 22 $\times$ lower training cost.

22.
arXiv (quant-ph) 2026-06-11

Large Fluctuations in Open Quantum Systems

arXiv:2606.11822v1 Announce Type: new Abstract: We study statistics of atypical measurement outcomes in the steady states of driven open quantum systems. In equilibrium, the probability distribution over the phase space, as encoded in, e.g., the Wigner function, is analytic in the phase-space coordinates. We show that this property is generically lost in driven dissipative systems: their {\it large-deviation function} develops lines and surfaces across which its derivatives are discontinuous. As an illustrative example, we consider a parametrically driven Kerr oscillator coupled linearly and/or nonlinearly to a dissipative bath. Rare fluctuations in the amplitude and phase of the induced oscillations are governed by semiclassical instanton trajectories of the corresponding Keldysh-Lindblad action. We demonstrate that a given fluctuation can be realized through multiple distinct instanton trajectories. The competition between these trajectories leads to abrupt switching of the dominant instanton and, consequently, to non-analytic features in the large-deviation function.

23.
bioRxiv (Bioinfo) 2026-06-10

APOSM: Pairwise preference learning improves generative small-molecule design

Small-molecule lead refinement is constrained by the cost of synthesizing and assaying candidates, making the surrogate models that prioritize compounds for experimental testing central to the design process. The reliability of such surrogates is limited by the noise and sparsity of screening measurements. We show that training the surrogate on pairwise comparisons between candidate molecules, rather than on absolute predicted scores, yields a substantially more reliable signal for active candidate selection in this regime. We develop APOSM, an active-learning algorithm that combines a fragment-based generator, a pairwise message-passing graph neural network surrogate, and probabilistic ranking inside a batched acquisition loop. On the Practical Molecular Optimization benchmark and a GPCR ligand rediscovery task, APOSM improves target attainment and sampling efficiency over unguided fragment-based optimization, the Graph-GA genetic algorithm, and a pointwise-regression ablation, with the largest gains on tasks where absolute scores are hardest to calibrate.

24.
arXiv (CS.CL) 2026-06-17

EngTrace: A Symbolic Benchmark for Verifiable Process Supervision of Engineering Reasoning

Large Language Models (LLMs) are increasingly entering specialized, safety-critical engineering workflows governed by strict quantitative standards and immutable physical laws, making rigorous evaluation of their reasoning capabilities imperative. However, existing benchmarks such as MMLU, MATH, and HumanEval assess isolated cognitive skills, failing to capture the physically grounded reasoning central to engineering, where scientific principles, quantitative modeling, and practical constraints must converge. To enable verifiable process supervision in engineering, we introduce EngTrace, a symbolic benchmark built on 90 parameterized templates, each generating unique, contamination-resistant problem instances, spanning three major engineering branches, nine core domains, and 20 distinct areas, yielding 1,350 test cases that stress-test generalization across diverse physical scenarios. Moving beyond outcome matching, we introduce a verifiable two-stage evaluation framework that uses a tiered protocol to validate intermediate reasoning traces alongside final answers through automated procedural checks and a heterogeneous AI Tribunal. Our evaluation of 27 leading LLMs reveals a distinct trade-off between numeric precision and trace fidelity, identifying a complexity cliff where abstract mathematical pre-training fails to translate into the integrative reasoning required for advanced engineering tasks.

25.
arXiv (CS.LG) 2026-06-15

Deep Doubly Debiased Longitudinal Effect Estimation with ICE G-Computation

arXiv:2602.12379v2 Announce Type: replace Abstract: Estimating longitudinal treatment effects is essential for sequential decision-making but is challenging due to treatment-confounder feedback. While Iterative Conditional Expectation (ICE) G-computation offers a principled approach, its recursive structure suffers from error propagation, corrupting the learned outcome regression models. We propose D3-Net, a framework that mitigates error propagation in ICE training and then applies a robust final correction. First, to interrupt error propagation during learning, we train the ICE sequence using Sequential Doubly Robust (SDR) pseudo-outcomes, which provide bias-corrected targets for each regression. Second, we employ a multi-task transformer with a covariate simulator head for auxiliary supervision, regularizing representation learning, and a target network to stabilize training dynamics. For the final estimate, we discard the SDR correction and instead use the uncorrected nuisance models to perform Longitudinal Targeted Minimum Loss-Based Estimation (LTMLE) on the original outcomes. This second-stage, targeted debiasing ensures robustness and optimal finite-sample properties. Comprehensive experiments demonstrate that our model, D3-Net, robustly reduces bias and variance across different horizons, counterfactuals, and time-varying confoundings, compared to existing state-of-the-art ICE-based estimators.