refer to the report for detailed contributions
Abstract:Multimodal agents offer a promising path to automating complex document-intensive workflows. Yet, a critical question remains: do these agents demonstrate genuine strategic reasoning, or merely stochastic trial-and-error search? To address this, we introduce MADQA, a benchmark of 2,250 human-authored questions grounded in 800 heterogeneous PDF documents. Guided by Classical Test Theory, we design it to maximize discriminative power across varying levels of agentic abilities. To evaluate agentic behaviour, we introduce a novel evaluation protocol measuring the accuracy-effort trade-off. Using this framework, we show that while the best agents can match human searchers in raw accuracy, they succeed on largely different questions and rely on brute-force search to compensate for weak strategic planning. They fail to close the nearly 20% gap to oracle performance, persisting in unproductive loops. We release the dataset and evaluation harness to help facilitate the transition from brute-force retrieval to calibrated, efficient reasoning.
Abstract:Reliable visual monitoring of chemical experiments remains challenging in transparent glassware, where weak phase boundaries and optical artifacts degrade conventional segmentation. We formulate laboratory phenomena as the time evolution of phase interfaces and introduce the Chemical Transparent Glasses dataset 2.0 (CTG 2.0), a vessel-aware benchmark with 3,668 images, 23 glassware categories, and five multiphase interface types for phase-interface instance segmentation. Building on YOLO11m-seg, we propose LGA-RCM-YOLO, which combines Local-Global Attention (LGA) for robust semantic representation and a Rectangular Self-Calibration Module (RCM) for boundary refinement of thin, elongated interfaces. On CTG 2.0, the proposed model achieves 84.4% AP@0.5 and 58.43% AP@0.5-0.95, improving over the YOLO11m baseline by 6.42 and 8.75 AP points, respectively, while maintaining near real-time inference (13.67 FPS, RTX 3060). An auxiliary color-attribute head further labels liquid instances as colored or colorless with 98.71% precision and 98.32% recall. Finally, we demonstrate continuous process monitoring in separatory-funnel phase separation and crystallization, showing that phase-interface instance segmentation can serve as a practical visual sensor for laboratory automation.
Abstract:The discovery and design of functional molecules remain central challenges across chemistry,biology, and materials science. While recent advances in machine learning have accelerated molecular property prediction and candidate generation, existing models tend to excel either in physical fidelity without transparent reasoning, or in flexible reasoning without guarantees of chemical validity. This imbalance limits the reliability of artificial intelligence systems in real scientific design workflows.Here we present Logos, a compact molecular reasoning model that integrates multi-step logical reasoning with strict chemical consistency. Logos is trained using a staged strategy that first exposes the model to explicit reasoning examples linking molecular descriptions to structural decisions, and then progressively aligns these reasoning patterns with molecular representations. In a final training phase, chemical rules and invariants are incorporated directly into the optimization objective, guiding the model toward chemically valid outputs. Across multiple benchmark datasets, Logos achieves strong performance in both structural accuracy and chemical validity, matching or surpassing substantially larger general-purpose language models while operating with a fraction of their parameters. Beyond benchmark evaluation, the model exhibits stable behaviour in molecular optimization tasks involving multiple, potentially conflicting constraints. By explicitly exposing intermediate reasoning steps, Logos enables human inspection and assessment of the design logic underlying each generated structure. These results indicate that jointly optimizing for reasoning structure and physical consistency offers a practical pathway toward reliable and interpretable AI systems for molecular science, supporting closer integration of artificial intelligence into scientific discovery processes.
Abstract:Classifier-Free Guidance (CFG) is a cornerstone of modern conditional diffusion models, yet its reliance on the fixed or heuristic dynamic guidance weight is predominantly empirical and overlooks the inherent dynamics of the diffusion process. In this paper, we provide a rigorous theoretical analysis of the Classifier-Free Guidance. Specifically, we establish strict upper bounds on the score discrepancy between conditional and unconditional distributions at different timesteps based on the diffusion process. This finding explains the limitations of fixed-weight strategies and establishes a principled foundation for time-dependent guidance. Motivated by this insight, we introduce \textbf{Control Classifier-Free Guidance (C$^2$FG)}, a novel, training-free, and plug-in method that aligns the guidance strength with the diffusion dynamics via an exponential decay control function. Extensive experiments demonstrate that C$^2$FG is effective and broadly applicable across diverse generative tasks, while also exhibiting orthogonality to existing strategies.
Abstract:Equivariant Graph Neural Networks (GNNs) are essential for physically consistent molecular simulations but suffer from high computational costs and memory bottlenecks, especially with high-order representations. While low-bit quantization offers a solution, applying it naively to rotation-sensitive features destroys the SO(3)-equivariant structure, leading to significant errors and violations of conservation laws. To address this issue, in this work, we propose a Geometric-Aware Quantization (GAQ) framework that compresses and accelerates equivariant models while rigorously preserving continuous symmetry in discrete spaces. Our approach introduces three key contributions: (1) a Magnitude-Direction Decoupled Quantization (MDDQ) scheme that separates invariant lengths from equivariant orientations to maintain geometric fidelity; (2) a symmetry-aware training strategy that treats scalar and vector features with distinct quantization schedules; and (3) a robust attention normalization mechanism to stabilize gradients in low-bit regimes. Experiments on the rMD17 benchmark demonstrate that our W4A8 models match the accuracy of FP32 baselines (9.31 meV vs. 23.20 meV) while reducing Local Equivariance Error (LEE) by over 30x compared to naive quantization. On consumer hardware, GAQ achieves 2.39x inference speedup and 4x memory reduction, enabling stable, energy-conserving molecular dynamics simulations for nanosecond timescales.
Abstract:While Transformers have achieved remarkable success in LLMs through superior scalability, their application in industrial-scale ranking models remains nascent, hindered by the challenges of high feature sparsity and low label density. In this paper, we propose SORT (Systematically Optimized Ranking Transformer), a scalable model designed to bridge the gap between Transformers and industrial-scale ranking models. We address the high feature sparsity and low label density challenges through a series of optimizations, including request-centric sample organization, local attention, query pruning and generative pre-training. Furthermore, we introduce a suite of refinements to the tokenization, multi-head attention (MHA), and feed-forward network (FFN) modules, which collectively stabilize the training process and enlarge the model capacity. To maximize hardware efficiency, we optimize our training system to elevate the model FLOPs utilization (MFU) to 22%. Extensive experiments demonstrate that SORT outperforms strong baselines and exhibits excellent scalability across data size, model size and sequence length, while remaining flexible at integrating diverse features. Finally, online A/B testing in large-scale e-commerce scenarios confirms that SORT achieves significant gains in key business metrics, including orders (+6.35%), buyers (+5.97%) and GMV (+5.47%), while simultaneously halving latency (-44.67%) and doubling throughput (+121.33%).
Abstract:Cooperative object transport in unstructured environments remains challenging for assistive humanoids because strong, time-varying interaction forces can make tracking-centric whole-body control unreliable, especially in close-contact support tasks. This paper proposes a bio-inspired, interaction-oriented whole-body control (IO-WBC) that functions as an artificial cerebellum - an adaptive motor agent that translates upstream (skill-level) commands into stable, physically consistent whole-body behavior under contact. This work structurally separates upper-body interaction execution from lower-body support control, enabling the robot to maintain balance while shaping force exchange in a tightly coupled robot-object system. A trajectory-optimized reference generator (RG) provides a kinematic prior, while a reinforcement learning (RL) policy governs body responses under heavy-load interactions and disturbances. The policy is trained in simulation with randomized payload mass/inertia and external perturbations, and deployed via asymmetric teacher-student distillation so that the student relies only on proprioceptive histories at runtime. Extensive experiments demonstrate that IO-WBC maintains stable whole-body behavior and physical interaction even when precise velocity tracking becomes infeasible, enabling compliant object transport across a wide range of scenarios.
Abstract:Effective human-robot collaboration (HRC) requires translating high-level intent into contact-stable whole-body motion while continuously adapting to a human partner. Many vision-language-action (VLA) systems learn end-to-end mappings from observations and instructions to actions, but they often emphasize reactive (System 1-like) behavior and leave under-specified how sustained System 2-style deliberation can be integrated with reliable, low-latency continuous control. This gap is acute in multi-agent HRC, where long-horizon coordination decisions and physical execution must co-evolve under contact, feasibility, and safety constraints. We address this limitation with cognition-to-control (C2C), a three-layer hierarchy that makes the deliberation-to-control pathway explicit: (i) a VLM-based grounding layer that maintains persistent scene referents and infers embodiment-aware affordances/constraints; (ii) a deliberative skill/coordination layer-the System 2 core-that optimizes long-horizon skill choices and sequences under human-robot coupling via decentralized MARL cast as a Markov potential game with a shared potential encoding task progress; and (iii) a whole-body control layer that executes the selected skills at high frequency while enforcing kinematic/dynamic feasibility and contact stability. The deliberative layer is realized as a residual policy relative to a nominal controller, internalizing partner dynamics without explicit role assignment. Experiments on collaborative manipulation tasks show higher success and robustness than single-agent and end-to-end baselines, with stable coordination and emergent leader-follower behaviors.
Abstract:To improve generalization and resilience in human-robot collaboration (HRC), robots must handle the combinatorial diversity of human behaviors and contexts, motivating multi-agent reinforcement learning (MARL). However, inherent heterogeneity between robots and humans creates a rationality gap (RG) in the learning process-a variational mismatch between decentralized best-response dynamics and centralized cooperative ascent. The resulting learning problem is a general-sum differentiable game, so independent policy-gradient updates can oscillate or diverge without added structure. We propose heterogeneous-agent Lyapunov policy optimization (HALyPO), which establishes formal stability directly in the policy-parameter space by enforcing a per-step Lyapunov decrease condition on a parameter-space disagreement metric. Unlike Lyapunov-based safe RL, which targets state/trajectory constraints in constrained Markov decision processes, HALyPO uses Lyapunov certification to stabilize decentralized policy learning. HALyPO rectifies decentralized gradients via optimal quadratic projections, ensuring monotonic contraction of RG and enabling effective exploration of open-ended interaction spaces. Extensive simulations and real-world humanoid-robot experiments show that this certified stability improves generalization and robustness in collaborative corner cases.
Abstract:Despite the growing interest in open-vocabulary object detection in recent years, most existing methods rely heavily on manually curated fine-grained training datasets as well as resource-intensive layer-wise cross-modal feature extraction. In this paper, we propose HDINO, a concise yet efficient open-vocabulary object detector that eliminates the dependence on these components. Specifically, we propose a two-stage training strategy built upon the transformer-based DINO model. In the first stage, noisy samples are treated as additional positive object instances to construct a One-to-Many Semantic Alignment Mechanism(O2M) between the visual and textual modalities, thereby facilitating semantic alignment. A Difficulty Weighted Classification Loss (DWCL) is also designed based on initial detection difficulty to mine hard examples and further improve model performance. In the second stage, a lightweight feature fusion module is applied to the aligned representations to enhance sensitivity to linguistic semantics. Under the Swin Transformer-T setting, HDINO-T achieves \textbf{49.2} mAP on COCO using 2.2M training images from two publicly available detection datasets, without any manual data curation and the use of grounding data, surpassing Grounding DINO-T and T-Rex2 by \textbf{0.8} mAP and \textbf{2.8} mAP, respectively, which are trained on 5.4M and 6.5M images. After fine-tuning on COCO, HDINO-T and HDINO-L further achieve \textbf{56.4} mAP and \textbf{59.2} mAP, highlighting the effectiveness and scalability of our approach. Code and models are available at https://github.com/HaoZ416/HDINO.