#01Nov 10, 2026
cs.LG
Pyrite: Building and Benchmarking Protein-Ligand Pose Ranking Agents
Megha Srivastava, Michael H. Lim, Allison M. Keys and 2 more
Predicting how a ligand binds to its target is central to small-molecule drug discovery. Modern cofolding models can generate diverse candidate poses, but reliably ranking these candidates remains challenging. We introduce Pyrite, a pairwise pose-ranking benchmark comprising 1,500 pose pairs across diverse protein-ligand complexes. Expert chemists equipped with 3D visualization tools and physics-based scores perform near chance, highlighting the difficulty of interpreting available chemical signals. To investigate automated ranking, we introduce PyriteRep, a structured representation of molecular geometry, protein-ligand interactions, and physicochemical scores, and develop two LLM-based agents: PyriteReasoner, which directly compares poses through text-based reasoning, and PyriteFeaturizer, which generates executable code to construct features for logistic regression, optionally incorporating features derived from LLM subcalls. These agents achieve up to 67% and 74% accuracy, respectively, exceeding observed expert performance. LLM-guided feature discovery generally outperforms direct reasoning, while Group Relative Policy Optimization (GRPO) improves open-weight models, enabling them to match or surpass closed-source frontier models in our evaluations. These results establish Pyrite as a challenging test of pose-ranking ability and highlight LLM-guided feature discovery as a promising approach to interpret and combine the outputs of computational chemistry tools.
#02Nov 10, 2026
cs.IR
FERN: Cross-Benchmark Table Retrieval for Text-to-SQL with Frozen Retrievers and Learned Ranking
Arjun Rao, Nishant Gopinath
Text-to-SQL systems over large pooled catalogs must first retrieve the tables a question needs. We compare against the published table recall of RASL, which uses Claude 3.5 models to extract keywords and select tables, on pooled BIRD, Spider, and Fiben catalogs. FERN (Feature-Engineered Ranking with No generative LLM) instead fuses three frozen retrievers into 100 candidates, describes each with up to 120 features, and reorders them with LightGBM rankers fitted once on BIRD's training questions. On Spider, where it was not fitted, its candidate pool alone reaches RASL's published recall at fifteen tables (98.0), and the ranker raises the share of questions with every gold table in the top five (complete@5) from 83.9% to 95.6%. At five tables, FERN's recall is within one point of RASL's on Spider (96.7 vs 97.0) and on BIRD with its evidence hints (96.6 vs 97.5), and 8.2 points below on BIRD without them (89.3). On 121 real BEAVER questions, without BEAVER fitting, its recall at fifteen (82.1) falls between two BEAVER-trained retrievers (80.8, 84.5), but its complete@15 is below both (49.6 vs 54.5 and 62.0). On Fiben, it falls far short at fifteen tables (54.2 vs 69.2, different question sets), although its recall at fifty is numerically close to RASL's question-only retrieval result (80.7 vs 79.4). On BIRD dev with evidence, non-retrieval features raise complete@5 by 7.7 points over retrieval signals alone. On BIRD dev, median latency is 208 ms per question on one A100, without hosted model calls.
#03Nov 10, 2026
cs.LG
AutoScaffold: AI-Guided Scaffolding for Reinforcement Learning of Language Models
Zijian Zhang, Rizhen Hu, Jiangweizhi Peng and 4 more
Reinforcement learning with verifiable rewards (RLVR) produces rich training experience, yet outcome rewards reduce each attempt to a single number and leave most of this information unused. Training-time scaffolds, such as strategies or hints added to the prompt during training, offer a natural way to turn this information into guidance, but their design and adaptation are largely left to humans and tailored to specific domains. We introduce AutoScaffold, a unified AI-for-AI framework that turns a student's training experience into adaptive scaffolds, with minimal domain-specific information and no human intervention during training. A frozen teacher periodically examines this experience, diagnoses bottlenecks, and designs scaffolds in two forms: (i) strategies shared across a class of tasks and (ii) hints for individual hard tasks, adjusting the content and amount of support as the student learns. The scaffolds are removed at evaluation. We apply the same framework to ALFWorld, search-based QA, mathematical reasoning, and GPU kernel generation. When evaluated without scaffolds, students trained with AutoScaffold outperform those trained with the corresponding RL baselines in all four domains, with gains of 7.2 points in ALFWorld success and 4.0 points in average QA exact match. On GPU kernel generation, AutoScaffold increases the fraction of tasks with a correct kernel that runs faster than the PyTorch reference by up to 5.0 points. On math, our student surpasses QuestA's reported accuracy using approximately one-third as many student training steps. Analyses show that the teacher identifies a different failure in each task class and shifts its scaffolds from step-by-step workflows to targeted fixes as the student improves, and that its revised scaffolds help the student learn more than keeping the previous scaffold or using no scaffold.
#04Nov 10, 2026
cs.CV
BoviShift: A Six-Year Multi-Attribute Audit of Visual Cattle Phenotyping Across Animals and Time
Mobasshir Bhuiya Shagor, Nilambar Halder Tonmoy, Md Saef Ullah Miah
Computer vision offers a scalable, non-contact means of estimating livestock traits, but correlated images and video frames make reliable evaluation difficult. Image-random splitting can place views of the same animal in both training and test sets, while deployment further requires transfer to animals captured in future years. We introduce BoviShift, a corpus reconstructed from six consecutive annual cohorts of an operational cattle marketplace collected from 2021 to 2026. It contains 2{,}657 cattle, 10{,}610 still images, and 2{,}566 walk-around videos across nine recorded breed categories. We evaluate three splitting strategies through four configurations: image-random and pooled cattle-disjoint splits over the same development cohorts, followed by separate future-2025 and locked future-2026 evaluations. Using a fixed ResNet-50 multi-task baseline, we assess weight, age, height, breed, and coat color. Differences between image-random and cattle-disjoint splitting are task-dependent rather than a universal leakage penalty. Future-cohort behavior is also attribute- and cohort-specific: breed declines relative to pooled evaluation; mean weight and age performance fails to beat constant baselines in 2025; height remains above baseline; and color transfers well to 2025 but degrades in 2026. Multi-task training improves all five point estimates in a single-seed ablation, still-view aggregation helps selectively, and zero-shot video-frame aggregation exposes a still-to-video domain gap. To our knowledge, BoviShift is the longest-spanning cattle-vision resource combining consecutive annual cohorts with physical and visual attributes.
#05Nov 10, 2026
cs.CV
RS-JEPA: Remote Sensing Joint-Embedding Predictive Architecture with Scan-Path Views for Cross-Sensor Image Retrieval
Tanishq Rachamalla, Srishti Kaushik, Muhammad Attique Khan and 2 more
Cross-sensor remote sensing image retrieval aims to find scenes with the same content across heterogeneous sensors, such as SAR and optical or panchromatic (PAN) and multispectral (MS) imagery, without manual labels. Existing self-supervised methods either reconstruct sensor-specific pixel detail, align each image only with its co-registered twin, or rely on large transformers with 118-173M parameters (and up to 398M). We introduce RS-JEPA, a compact joint-embedding predictive framework built on a Vision Mamba encoder shared by both sensors. Since a state-space encoder reads an image as an ordered sequence of patches, we propose scan-path views, which treat two reading orders of the same image as two views with identical pixels and predict the hidden patches in one order from the visible patches in the other.To keep this prediction challenging, we propose Adversarial View Coupling (AVC), which learns the hardest split of the visible patches, and a neighbourhood consensus loss that aligns the scene similarities of both sensors. Extensive experiments on SAR-optical (BEN-14K, CBRSIR-VS) and PAN-MS (DSRSID) benchmarks demonstrate that RS-JEPA achieves the highest F1@5 among twelve re-implemented methods (72.92, 80.35 and 94.43) with a retrieval network of only 3.88M parameters (14.57M in training, 8-16times fewer than prior JEPA retrievers). Like prior methods, RS-JEPA trains on co-registered pairs. Our results highlight reading order as a source of self-supervised views. code: https://github.com/Tanishq251/RSJEPA.