Exploration via Activation-Space Steering for Reinforcement Learning with Verifiable Rewards

1 día 10 horas ago
arXiv:2610.27012v1 Announce Type: cross Abstract: Reinforcement learning with verifiable rewards (RLVR) trains a language model by sampling responses, scoring them with an automatic verifier, and updating the policy from the resulting rewards. The policy therefore receives direct learning signals only from trajectories that appear in its rollouts. Yet repeated sampling from the same policy can concentrate on similar reasoning paths, leaving useful alternatives unexplored under a fixed rollout budget. We introduce Activation-Space Exploration (ASE), an online method for diversifying training rollouts. By clustering activation differences between correct and incorrect responses to the same problem, ASE builds a structured bank of latent exploration vectors. Different vectors are then applied to subsequent rollouts to explore alternative reasoning paths. On Qwen3-1.7B-Base and Qwen3-8B-Base trained on DAPO-Math-17k, ASE improves average Mean@8 across six mathematical reasoning benchmarks over GRPO by 4.87 and 1.87 percentage points, respectively, under the same rollout budget.
Yunan Zeng, Jinhao Jing, Xi Cheng, Yuwang Wang

HierDTA: Hierarchical Structure-Aware Representation Learning for Drug--Target Affinity Prediction

1 día 10 horas ago
arXiv:2610.27001v1 Announce Type: cross Abstract: Drug--target affinity (DTA) prediction plays an important role in computer-aided drug discovery, where reliable computational models can help prioritize compound--protein pairs before experimental validation. A key challenge in DTA prediction is to effectively mine multi-level molecular information from drug structures while accurately modeling the binding-site environment of target proteins. To address these issues, we introduce HierDTA, a hierarchical structure-aware framework for DTA prediction. \textcolor{black}{HierDTA represents each drug as an atom--motif heterogeneous graph and introduces an augmentation module that propagates functional-motif semantics to the corresponding atoms. For proteins, kinase-domain structures are converted into residue interaction graphs. The resulting atom and residue representations are integrated using cross-attention to capture pair-specific relationships, while molecule fingerprints and pretrained ESM-2 embeddings provide complementary global information. Compared with state-of-the-art methods, HierDTA achieves superior performance on the Davis dataset across all metrics and attains the highest \(r_m^2\) of 0.791 on KIBA. It also exhibits strong generalization under cold-start settings, particularly on KIBA, where MSE is reduced by 21.7\% in the unseen-protein scenario. Ablation study and interpretability analysis supported the contributions of the hierarchical augmentation and interaction components.} Case studies further showed that HierDTA provided early enrichment of candidate bioactive compounds. These results indicate that HierDTA is an effective framework for affinity prediction and target-specific virtual screening.
Huangchao Xu, Baohua Zhang, Qian Liu, Zhong Jin, Yi Du

CoASFL: Coupled Consistency Optimization for Asynchronous Split Federated Learning

1 día 10 horas ago
arXiv:2610.26992v1 Announce Type: cross Abstract: Split Federated Learning (SFL) has emerged as a promising paradigm for training large-scale deep models on resource-constrained edge devices. Although asynchronous SFL alleviates the straggler bottleneck caused by system heterogeneity, it inevitably introduces two coupled dimensions of inconsistency: horizontal inconsistency across clients and vertical inconsistency between clients and the server. These inconsistencies, further exacerbated by statistical heterogeneity, result in biased activation representations, model divergence, and severe client drift. To address these challenges, we propose CoASFL, an inconsistency-aware asynchronous SFL framework that incorporates a dynamic activation merging mechanism and a consistency-aware model aggregation mechanism. Specifically, CoASFL constructs more consistent activation sequences from heterogeneous clients to alleviate horizontal inconsistency, and dynamically adjusts aggregation weights according to client participation frequencies and progress gaps to mitigate vertical inconsistency. By jointly coordinating activation-level and model-level consistency, CoASFL effectively suppresses inconsistency propagation during asynchronous training. Extensive experiments on an 80-device heterogeneous edge testbed demonstrate that CoASFL consistently outperforms state-of-the-art SFL approaches, accelerating training by 1.61$\times$ to 3.74$\times$ and improving final model accuracy by up to 3.26\% under heterogeneous scenarios.
Junhao Cheng, Yunming Liao, Hongli Xu, Yang Xu, Zuan Xie

3D-MoE: Complementarity-Guided Hardware-Software Co-Design for MoE Decode on 3D-Stacked NMP

1 día 10 horas ago
arXiv:2610.26991v1 Announce Type: cross Abstract: Mixture-of-Experts (MoE) have become a mainstream way to scale Large Language Models (LLMs), because each token activates only a small subset of experts, reducing inference cost. However, MoE decode remains highly memory-bound and exhibits strongly skewed, time-varying expert loads. 3D-stacked DRAM near-memory processing (NMP) provides the bandwidth that decode demands, yet its tiled organization makes load balancing expensive: expert parallelism (EP) preserves locality but suffers from hotspot-induced imbalance, while more distributed strategies weaken locality and increase NoC traffic. To address this locality-balance conflict, we observe that domain-specialized token routing creates offsetting expert-load fluctuations across decode steps, a property we call expert complementarity. Using this insight, we propose 3D-MoE, a hardware--software co-designed system for MoE decode on 3D-stacked NMP. 3D-MoE uses offline, one-time complementarity-guided grouping and locality-aware mapping to establish coarse-grained inter-group balance, handles residual intra-group hotspots through a lightweight Collaborative Memory-Network (CMN) that streams each hot expert's weight tiles once from its host DRAM channel to helper cores over a reconfigured local broadcast path, and uses cost-aware online remapping to remain robust to workload drift. Across MoE models, 3D-MoE achieves an average 4.63$\times$ MoE-layer speedup over EP and improves end-to-end throughput by 1.58$\times$--1.86$\times$ over the strongest NMP baselines, with 2.11\% additional logic-die area.
Yudong Pan, Lian Liu, Shixin Zhao, Yintao He, Kaiyan Chang, Tianhua Han, Chenyang Ai, Haonan Zhu, Mengdi Wang, Yinhe Han, Ying Wang

Dynamic Dual-Feedback Conformal Inference for Time Series Forecasting

1 día 10 horas ago
arXiv:2610.26987v1 Announce Type: cross Abstract: Quantifying uncertainty in time series forecasting is particularly demanding because sequential data exhibit temporal dependence and are prone to distributional changes. Conformal inference has emerged as a powerful uncertainty quantification approach through the construction of prediction sets. Recent advances have introduced online conformal methods that adaptively adjust prediction thresholds through feedback mechanisms. However, the existing feedback mechanism typically relies solely on miscoverage indicators (actual feedback), whether the true label falls within the interval at each time step, while overlooking the empirical prediction threshold (estimated feedback) that is derived from the oracle conformal method. In this paper, we propose Dynamic Dual-feedback Conformal Inference (DDCI), which incorporates a dual-feedback mechanism consisting of actual feedback and estimated feedback. The former drives the primary adjustment of the intervals based on true observations, while the latter dampens excessive expansions or contractions by leveraging empirical thresholds from conformal inference during updates. By balancing these two signals, DDCI achieves more stable and narrower prediction intervals in sequential settings while maintaining near-nominal coverage in practice.
Songlin Du, Ling Luo, Uwe Aickelin

SZED at ArGuard Shared Tasks: Multi-Task Label-Attention and Cross-Modal Fusion for Arabic Hateful Meme Detection

1 día 10 horas ago
arXiv:2610.26972v1 Announce Type: cross Abstract: We present SZED's submission to ArGuard 2026 Track A: Arabic hateful meme detection. The task has two parts: binary classification (A1) and fine-grained multi-label tagging (A2). For A1, we fuse MARBERTv2 and CLIP ViT-L/14 embeddings, comparing concatenation, self-attention, and ensemble heads. For A2, we use a multi-task label-attention architecture with per-class query vectors and an auxiliary head for cascade calibration. We reach macro-F1 = 0.7597 on A1 and 0.3142 on A2 (averaged over 10 active classes). We report reproducibility across runs, per-class error patterns, and the effect of cascade calibration on the long-tailed A2 label space.
Selma Khelili, Zohra Abdeli

FoundPDE: A generative foundation model for data-driven symbolic discovery of partial differential equations

1 día 10 horas ago
arXiv:2610.26963v1 Announce Type: cross Abstract: Discovering governing partial differential equations (PDEs) from observed data is a central inverse problem in computational science and engineering: the goal is not only to predict trajectories, but to identify interpretable symbolic laws that can be analyzed and reused. Existing PDE discovery methods often depend on hand-designed libraries, accurate numerical derivatives, or per-equation symbolic search, making them fragile under sparse observations, noisy data, broad equation families, and unseen symbolic compositions. Here, we introduce FoundPDE, a pretrained data-to-symbol foundation model for PDE discovery. FoundPDE maps discretized spatio-temporal trajectories to symbolic equations with a transformer, uses Fourier and first-order spatial-derivative augmentation to expose complementary trajectory information, refines numerical coefficients, and supports downstream extension with improved generalization through few-shot fine-tuning and hierarchical discovery. On a clean in-domain benchmark spanning 20 PDE families, our model reaches 97.50% type recognition. Under coefficient shifts beyond the training support, type recognition remains 90.53%; under multiplicative Gaussian noise on the model input, it is 94.43% at a 2% noise level but falls to 52.09% at 10%. For unseen composite equations, few-shot fine-tuning reaches over 90% exact recovery on four held-out families, and we further develop a hierarchical discovery algorithm that recovers two-term composites without fine-tuning FoundPDE. By amortizing symbolic discovery across equation families, FoundPDE shifts PDE discovery from per-dataset search toward a reusable pretrained model that extends to new physics with limited additional data, a step toward foundation models that uncover interpretable governing laws directly from scientific data.
Langchen Liu, Junlin Luo, Min Zhu, Zhuoran Yang, Lu Lu

GRaSP: Latency-Aware Optimization for Geo-Distributed Retrieval-Augmented Generation

1 día 10 horas ago
arXiv:2610.26938v1 Announce Type: cross Abstract: Retrieval-Augmented Generation (RAG) is increasingly served across geo-distributed cloud and edge infrastructures, where wide-area latency, cross-region egress cost, and data-residency rules compete with retrieval quality. Conventional pipelines rank by semantic similarity alone and ignore where content lives, inflating tail latency and cost. We formalize the Geo-RAG Selection Problem (GRaSP), a drop-in re-scoring layer that decays relevance by latency and adds an optional cost penalty under a cardinality budget and per-region caps, with no retraining. We first settle its complexity: the base formulation is a linear objective over a partition matroid, solved optimally by an O(N log N) greedy algorithm, rather than NP-hard as a knapsack framing suggests, with hardness entering only under an additive egress budget. On a five-node CloudLab testbed emulating a four-region WAN over the Natural Questions corpus (2.68M passages), GRaSP's benefit is placement-dependent: under uniform placement it cuts fetch latency at negligible quality cost; under topical (residency-like) placement it traces a recall-latency Pareto frontier that dominates relevance-only, nearest-k, and a latency-budgeted baseline. At a moderate latency setting, GRaSP lowers P90 fetch latency by 41% while retaining 78% of relevance-only's recall, with sub-millisecond selection overhead, stable to 200 queries/s. Findings generalize across four public BEIR benchmarks. In end-to-end question answering, GRaSP reduces context-fetch latency by 43% while remaining within 0.062 absolute EM of relevance-only retrieval.
Hardik Ruparel, Raj Kumar Pandey, Pramod Kumar

How Intervention History Changes AI Agent Sabotage on Subsequent Tasks

1 día 10 horas ago
arXiv:2610.26935v1 Announce Type: cross Abstract: AI control evaluations often reset agents' memory between tasks, although deployed agents may retain records of prior interventions. We ask whether learning that an earlier attack was caught changes an agent's ability to evade defer-to-trusted (DtT), a protocol that replaces suspicious work with a trusted model's solution. Herein, we study cross-episode adaptation: whether intervention history changes attack behavior on a subsequent task with different objectives and a fresh environment. We evaluate this using ControlArena's Infrastructure-as-Code (IaC) and SHADE-Arena as testbeds, where agents must complete a main task while covertly pursuing a harmful side objective. For each successor task, we pair a history-conditioned attempt with the model's no-history attempt. The retained history either states that the previous submission was replaced or additionally includes the trusted model's replacement. For Claude Opus 4.8 on IaC, intervention history reduces successful sabotage. Completion of both the main and side objectives falls from 77% to 12% when the agent is told about the replacement and to 38% when it is also shown the trusted model's replacement, while main task success remains essentially unchanged. Condensing the history weakens this effect, suggesting that the retained context matters and limiting attribution to intervention feedback alone. GPT-5.4 shows no significant change in successful sabotage on the same IaC benchmark. On SHADE-Arena, GPT-5's successful sabotage rate decreases, but the reduction is not significant. Across the tested models, history conditions, and deferral thresholds, intervention history never increases the rate of successful sabotage that survives DtT. These results show that intervention history can change subsequent attack behavior, but its effect depends on both the model and the retained context.
Daniel Saeedi, Amirali Aghazadeh

Expert-Guided Rubrics as Dense Reward Signals for Reinforcement Learning in Non-Verifiable Domains

1 día 10 horas ago
arXiv:2610.26932v1 Announce Type: cross Abstract: Large language models (LLMs) are increasingly deployed as autonomous agents in non-verifiable domains such as financial services, where they must interpret user intent, rewrite queries, and retrieve information under domain-specific constraints. Although reinforcement learning (RL) can train such agents from the consequences of their actions, recent successes largely rely on verifiable tasks with automatically computed binary rewards. In non-verifiable retrieval tasks, assessing query quality requires scarce subject-matter expert (SME) judgment that is inherently graded rather than binary. With Group Relative Policy Optimization (GRPO), sparse rewards yield no useful learning signal when all sampled outputs within a group receive the same outcome, causing optimization to stall. We introduce a method that converts a small, fixed investment of SME judgment into a dense reward and combines it with retrieval-based metrics to form a hybrid, GRPO-compatible training signal. Experiments show improvements of up to 6\% in Recall@3 and 6.7\% in MRR@3 compared with sparse-reward baselines.
Ashish Bansal, Hossam Amer, Keerat Kaur Guliani, Parinita Edke, Lesley Matheson, Leizer Teran

Multilingual Brain Decoding Reveals Shared Cortical Semantic Geometry

1 día 10 horas ago
arXiv:2610.26927v1 Announce Type: cross Abstract: Human languages differ markedly in lexical and syntactic form yet can convey similar semantic content. The neural basis of this cross-language semantic commonality remains unclear. Here we developed a multilingual brain decoding framework and analysed brain recordings from 227 participants spanning Chinese, English and French. We found that cortical semantic representations exhibited consistent semantic geometry relationships across languages and individuals, revealing a shared cortical semantic geometry. Importantly, the cross-language consistency of cortical semantic geometry increased from sensorimotor to higher-order association cortex, forming a shared semantic geometry gradient closely aligned with the principal cortical functional gradient. Our work establishes generalizable multilingual brain decoding and identifies stable cortical semantic geometry as a neural basis for semantic commonality across languages.
Yi Guo, Yong Hu, Michael Kwok-Po Ng, Shuqiang Wang

Enhancing analytical photon transport in turbid media through physics-guided neural network corrections

1 día 10 horas ago
arXiv:2610.26917v1 Announce Type: cross Abstract: Analytical methods provide rapid and computationally efficient predictions of light transport in turbid media, making them attractive for real-time and inverse applications. However, their accuracy is limited by the approximations and assumptions used to obtain tractable solutions. On the other hand, Monte Carlo (MC) simulation is widely regarded as the "gold standard" for modeling light transport in turbid media, but its high computational cost limits its use in applications requiring repeated forward evaluations. Here, we introduce a physics-guided residual learning framework that combines the computational efficiency of analytical modeling with the accuracy of MC simulation. As a representative case study, we consider the diffusion approximation (DA), which can exhibit systematic errors under relatively strong absorption, weak scattering, and imperfect boundary treatment. Given the absorption coefficient, scattering coefficient, and anisotropy factor, the corresponding DA prediction is incorporated as a physical prior, while the network learns only the residual between the analytical prediction and the MC reference. Across the evaluated optical-property range, the proposed framework reduces scalar-reflectance RMSE and spatially resolved reflectance RMSLE by factors of approximately 62 and 14, respectively, relative to the diffusion approximation. With only 1\% of the available training data, it achieves approximately 87\% and 93\% lower corresponding errors than a direct neural-network surrogate. These results demonstrate that learning corrections to an analytical physical baseline improves both prediction accuracy and data efficiency.
Guojun Tang, Paul D. Teal, Alexander Doronin

Steerable Pluralistic Policy Alignment from Anonymized Crowd Feedback

1 día 10 horas ago
arXiv:2610.26914v1 Announce Type: cross Abstract: Pluralistic alignment requires AI systems to learn from diverse populations whose preferences may reflect heterogeneous or even conflicting objectives, and to personalize their behavior to individual users. Existing approaches in pluralistic alignment often assume access to annotator identities and rely on powerful pretrained representations to model individual preference variations. We propose Preference-PCA Pluralistic Learning (P3L), a novel framework for pluralistic alignment that jointly learns trajectory embeddings and the shared basis of preference directions via PCA decomposition from heterogeneous crowd feedback without requiring annotator identities. At test time, our approach enables rapid and accurate personalized reward learning and downstream policy optimization. Experiments across multiple embodied control tasks demonstrate that P3L enables steerable personal alignment that generalizes beyond the offline dataset to out-of-distribution new users and attains competitive RL and test performance, while substantially reducing computational cost and supporting variable adaptation query budgets.
Akansha Kalra, Ellen R. Novoseller, Vernon J. Lawhern, Daniel S. Brown

Uncertainty Gates the Gradient: Adaptive Updates for Generalized Few-Shot 3D Segmentation

1 día 10 horas ago
arXiv:2610.26909v1 Announce Type: cross Abstract: In generalized few-shot 3D point cloud segmentation, support annotations are often compromised by sparsity and occlusion. Blindly adapting to such low quality samples risks learning spurious geometric patterns rather than robust novel concepts. Although 3D Vision-Language Models have been introduced to sup plement supervision, the potential of uncertainty to actively govern adaptation dynamics remains underexplored. Existing signal-level methods like loss reweight ing fail to prevent unreliable episodes from steering the optimization trajectory. To address this, we propose Uncertainty-Gated Adaptive (UGA), to the best of our knowledge the first framework that elevates uncertainty to update-level gating for generalized few-shot 3D point cloud segmentation. The core mod ule, Uncertainty-Gated Update (UG-Update), estimates episodic reliability via intra-class dispersion over merged support and pseudo-labeled novel supervision, and selectively gates residual gradient updates. This encourages the model to learn novel semantics from reliable episodes while attenuating updates during unreliable ones. Complementing this, we introduce an Uncertainty-Based Pseudo Label Filter (UB-Filter) to enforce learning from high-confidence dense signals. On ScanNet200 and ScanNet++ (1-/5-shot), UGA sets new state of the art with an average +3.08 HM IoU over the strongest prior baseline.
Yifei Zhao, Fanyu Zhao, Shengtang Wu, Han Zhang, Ruike Cao, Yinsheng Li

MOSS: A Production Framework for Monitoring and Diagnosing Semantic Failures in Search and Recommendation Systems

1 día 10 horas ago
arXiv:2610.26902v1 Announce Type: cross Abstract: Detecting semantic failures in production recommendation and search systems is hard: behavioral metrics lag by days, manual review does not scale, and most LLM evaluation frameworks are designed for offline, fixed datasets rather than continuous operational monitoring. We present Model Sanity Service (MOSS), a production framework that addresses this operational gap by embedding LLM-based relevance scoring into a recurring monitoring loop with targeted sampling, strategy-aware prompting, structured alerting, and diagnostic follow-up prompting that categorizes failures into actionable root causes. MOSS has been running in production at a large U.S. retailer for over six months across recommendation, search, and offer surfaces, and has surfaced two confirmed serving defects. For one of these, a backfill blending defect, MOSS quantified the impact of the proposed fix offline as a 76.4\% relative reduction in alert rate. On a 498-pair human-annotated recommendation benchmark, frontier LLM judges achieve higher F1 and AUC point estimates than non-LLM baselines (internal production embeddings and SBERT), with the largest gains on strategy-dependent tasks requiring intent-level relational reasoning. The same judge, score scale, and threshold transfer to a 466-pair search benchmark spanning 21 queries with only a surface-specific prompt adaptation, achieving strong F1 and AUC without retuning. These results show that a single LLM monitoring framework can provide useful, actionable quality signals across multiple product discovery surfaces in a large-scale e-commerce setting.
Alina Nesen, Prathyusha Kanmanth Reddy, David Relyea, Rohit Avinash Mujumdar, Samaneh Karimi, Bo Shen, Jordan Hashemi

PW-Pruning: Phase-Aware Expert Selection for Speech-Centric Omni-Modal Models

1 día 10 horas ago
arXiv:2610.26891v1 Announce Type: cross Abstract: Sparse routing reduces per-token computation but leaves the full expert bank resident in memory. We study expert pruning for speech-centric omni-modal models, where pooling calibration statistics can obscure the different expert demands of acoustic-input processing and text-answer generation. We propose PW-Pruning, a phase-aware extension of DO-ACP that constructs separate importance-weighted kernels for acoustic-prefill and teacher-forced answer tokens, then combines phase-weighted log-determinant marginal gains to select one static expert bank. On Qwen3-Omni, retaining 32 of 128 experts per layer improves MMAU-mini and MMSU accuracy over matched pooled selection by 3.20 and 4.38 percentage points, respectively, after supervised fine-tuning, averaged over three runs. Single-phase and shuffled-label controls on this public backbone suggest that semantic phase information contributes to these gains. Experiments on a non-public Qwen3.5-Omni backbone and English-only zero-shot evaluation of Nemotron provide complementary evidence. Across the tested Qwen budgets, AU gains are larger under stronger pruning, without inference-time mask switching.
Junjie Cao, Fengping Tian, Wenjie Zhou, Xuanfan Ni, Chenyang Lyu, Siyou Liu, Longyue Wang, Weihua Luo

Disentangling Depression from Cognitive Decline in Elderly Speech Using Concurrent Clinical Assessments

1 día 10 horas ago
arXiv:2610.26890v1 Announce Type: cross Abstract: Detecting depression from speech in elderly patients with mild cognitive impairment (MCI) is complicated by overlapping acoustic effects of cognitive decline. Without disentangling these, classifiers risk learning cognitive rather than depression-specific patterns. We present a Korean elderly speech corpus of 89 MCI speakers collected over three years with concurrent depression (SGDS) and cognitive (MMSE) assessments. Both linear mixed-effects models and partial correlations identify the same pattern: of seven feature groups, only formant features are associated with depression after controlling for cognitive function, while widely used F0 features carry no signal. The F1+F2 subset achieves UAR 0.760 with just 12 features, outperforming both the full eGeMAPS baseline and self-supervised representations. These findings show that concurrent clinical assessments can identify interpretable, depression-specific acoustic markers in populations where cognitive and affective symptoms co-occur.
Woori Jeon, Seunghee Ha, Sang-Kyu Lee, Ji Hye Yoon, Tae-Jin Yoon, Seung Jin Lee, Woojae Han, Jungmin So

Measuring Consensus in AI Agent Networks

1 día 10 horas ago
arXiv:2610.24833v1 Announce Type: cross Abstract: As AI agents become increasingly connected through networks and take on tasks that require negotiation and joint decision-making, a systematic approach is needed to assess how their views converge and what information supports their decisions. We present an evaluation framework that treats consensus formation as the evolution of publicly stated positions toward a shared region, using accumulated communication history as context. The framework tracks position trajectories, group dispersion, and information expressed in public messages. Two case studies examine staffing decisions based on distributed facts and decisions requiring agents to reconcile duplicate information and a cancelled contract. Results from 1,872 completed runs associate sharing explanations with more accurate group decisions, while the second task reveals persistent disagreement despite accurate aggregate answers. Membership-change experiments provide a complementary evaluation. By separating convergence among agents from progress toward a task's full-information answer, the framework relates decision accuracy and bounded disagreement to the information available during the exchange.
Jin Gao

Aptamers as a sandbox for lab-in-the-loop agentic molecular discovery

1 día 10 horas ago
arXiv:2610.24806v1 Announce Type: cross Abstract: Despite breakthroughs in AI-driven molecular generation, existing discovery pipelines operate largely in silico, with wet-lab feedback reserved for validation rather than iterative improvement. Whether large language model (LLM)-based reasoning agents can accelerate de novo discovery by iterating with lab data remains unproven. Here we use protein-binding aptamer design as a sandbox (1-2 week cycles, \$1-\$3 per candidate) to demonstrate a wet lab in a closed loop with AI systems. We tasked agentic pipelines with developing aptamer binders against $\alpha$-thrombin and myoglobin across three design-test-improve cycles ($\sim$1,000 candidates per round; $\sim$4,400 constructs). Statistically significant, bead-corrected on-target hit rates among new candidates rose across rounds from 0.0% in Round 1 to 26.0% in Round 2 and 42.1% in Round 3 on $\alpha$-thrombin (37.1% excluding literature motif descendants), and from 10.2% in Round 1 to 3.7% in Round 2 and 33.5% in Round 3 on myoglobin. Single-clone bead-binding titrations of eight full-length $\alpha$-thrombin candidates confirmed concordance with pooled sequencing enrichment (Pearson $r = 0.90$). In these assays, literature-derived motifs engineered by the agents to reduce off-target reactivity in the pooled screen reached apparent affinities of $K_D = 24.6$--$133$ nM, whereas de novo scaffolds showed low-micromolar binding ($K_D > 1\ \mu$M). We also report how our pipelines used myoglobin binding data to exploit the G-quadruplex binder space, diagnose cross-reactivity as on-target specificity dropped from 75.0% to 19.1%, and recover by developing strategies that restored specificity to 72.4%. We demonstrate that empirical lab data is more valuable than existing computational proxies, showing how iterative experimental feedback enables AI agents to diagnose assay artifacts and refine molecular designs across rounds.
Zachary Cutts, John Coller, Rachel Chen, Hua Tang, Mathias Bellaiche, Ryder Easterlin, Dina Zverinski, Petar Sirkovic, Avinatan Hassidim, Yossi Matias, Pooja Rao, Annalisa Pawlosky

Fine-Tuning Small Language Models for Reliable VASP INCAR Generation

1 día 10 horas ago
arXiv:2608.05387v1 Announce Type: cross Abstract: Language models can prepare VASP INCAR files from natural-language requests, but so far only large proprietary cloud models come close to handling the tightly coupled, physics-sensitive settings reliably, a dependence that fits poorly with local, high-throughput materials workflows where privacy, cost, and offline deployment matter. We show that a small language model (SLM) can close this gap. The SLM is fine-tuned on reference VASP calculations and paired with VASPGuard, a deterministic post-processor that checks syntax, workflow, and material-dependent constraints; we call the combined model INCAR-SLM. On INCARBench, a benchmark for VASP INCAR generation, INCAR-SLM built on Qwen3-4B outperforms every general-purpose LLM evaluated, exceeding GPT-5.4 by 15.55 points on the 100-point INCAR Score. Most of this gain comes from fine-tuning, with VASPGuard correcting the errors that remain. We further find that model size matters less than expected: once fine-tuning and post-processing are applied, performance saturates at a few billion parameters, and Qwen3-4B outperforms larger models in the same family.
Xinyue Zhang, Jixiang Li, Bin Shao, Baishun Yang, Zhiyang Liu, Weichao Wang
14 minutos 20 segundos ago
cs.AI updates on the arXiv.org e-print archive.
Suscribirse a Fuente de noticias arXiv AI