Foundation Molecular Grammar: Multi-Modal Foundation Models Induce Interpretable Molecular Graph Languages

Recent data-efficient molecular generation approaches exploit graph grammars to introduce interpretability into the generative models. However, grammar learning therein relies on expert annotation or unreliable heuristics for algorithmic inference. We propose Foundation Molecular Grammar (FMG), which leverages multi-modal foundation models (MMFMs) to induce an interpretable molecular language. By exploiting the chemical knowledge of an MMFM, FMG renders molecules as images, describes them as text, and aligns information across modalities using prompt learning. FMG can be used as a drop-in replacement for the prior grammar learning approaches in molecular generation and property prediction. We show that FMG not only excels in synthesizability, diversity, and data efficiency but also offers built-in chemical interpretability for automated molecular discovery workflows. Code is available at https://github.com/shiningsunnyday/induction.

Directed Graph Grammars for Sequence-based Learning

Directed acyclic graphs (DAGs) are a class of graphs commonly used in practice, with examples that include electronic circuits, Bayesian networks, and neural architectures. While many effective encoders exist for DAGs, it remains challenging to decode them in a principled manner, because the nodes of a DAG can have many different topological orders. In this work, we propose a grammar-based approach to constructing a principled, compact and equivalent sequential representation of a DAG. Specifically, we view a graph as derivations over an unambiguous grammar, where the DAG corresponds to a unique sequence of production rules. Equivalently, the procedure to construct such a description can be viewed as a lossless compression of the data. Such a representation has many uses, including building a generative model for graph generation, learning a latent space for property prediction, and leveraging the sequence representational continuity for Bayesian Optimization over structured data. Code is available at https://github.com/shiningsunnyday/induction.

FLTG: Byzantine-Robust Federated Learning via Angle-Based Defense and Non-IID-Aware Weighting

Byzantine attacks during model aggregation in Federated Learning (FL) threaten training integrity by manipulating malicious clients' updates. Existing methods struggle with limited robustness under high malicious client ratios and sensitivity to non-i.i.d. data, leading to degraded accuracy. To address this, we propose FLTG, a novel aggregation algorithm integrating angle-based defense and dynamic reference selection. FLTG first filters clients via ReLU-clipped cosine similarity, leveraging a server-side clean dataset to exclude misaligned updates. It then dynamically selects a reference client based on the prior global model to mitigate non-i.i.d. bias, assigns aggregation weights inversely proportional to angular deviations, and normalizes update magnitudes to suppress malicious scaling. Evaluations across datasets of varying complexity under five classic attacks demonstrate FLTG's superiority over state-of-the-art methods under extreme bias scenarios and sustains robustness with a higher proportion(over 50%) of malicious clients.

Learning Repetition-Invariant Representations for Polymer Informatics

Polymers are large macromolecules composed of repeating structural units known as monomers and are widely applied in fields such as energy storage, construction, medicine, and aerospace. However, existing graph neural network methods, though effective for small molecules, only model the single unit of polymers and fail to produce consistent vector representations for the true polymer structure with varying numbers of units. To address this challenge, we introduce Graph Repetition Invariance (GRIN), a novel method to learn polymer representations that are invariant to the number of repeating units in their graph representations. GRIN integrates a graph-based maximum spanning tree alignment with repeat-unit augmentation to ensure structural consistency. We provide theoretical guarantees for repetition-invariance from both model and data perspectives, demonstrating that three repeating units are the minimal augmentation required for optimal invariant representation learning. GRIN outperforms state-of-the-art baselines on both homopolymer and copolymer benchmarks, learning stable, repetition-invariant representations that generalize effectively to polymer chains of unseen sizes.

Critique Before Thinking: Mitigating Hallucination through Rationale-Augmented Instruction Tuning

Despite significant advancements in multimodal reasoning tasks, existing Large Vision-Language Models (LVLMs) are prone to producing visually ungrounded responses when interpreting associated images. In contrast, when humans embark on learning new knowledge, they often rely on a set of fundamental pre-study principles: reviewing outlines to grasp core concepts, summarizing key points to guide their focus and enhance understanding. However, such preparatory actions are notably absent in the current instruction tuning processes. This paper presents Re-Critic, an easily scalable rationale-augmented framework designed to incorporate fundamental rules and chain-of-thought (CoT) as a bridge to enhance reasoning abilities. Specifically, Re-Critic develops a visual rationale synthesizer that scalably augments raw instructions with rationale explanation. To probe more contextually grounded responses, Re-Critic employs an in-context self-critic mechanism to select response pairs for preference tuning. Experiments demonstrate that models fine-tuned with our rationale-augmented dataset yield gains that extend beyond hallucination-specific tasks to broader multimodal reasoning tasks.

Cross-Frame OTFS Parameter Estimation Based On Chinese Remainder Theorem

Orthogonal time-frequency space (OTFS) is a potential waveform for integrated sensing and communications (ISAC) systems because it can manage communication and sensing metrics in one unified domain, and has better performance in high mobility scenarios. In practice, a target might come from far distance or with ultra-high speed. However, the max unambiguous range and max tolerable velocity of OTFS-ISAC system is limited by the unambiguous round-trip delay and Doppler shift, which are related to OTFS frame, i.e., time slots and subcarrier spacing, respectively. To enlarge the sensing range, a novel OTFS cross-frame ranging and velocity estimation model as well as its corresponding method based on the Chinese remainder theorem (CRT) are proposed in this paper. By designing co-prime numbers of subcarriers and time slots in different subframes, the difference in the responses of the subframes for a target can be used to estimate the distance and velocity of an out-of-range target. Several frame structures are further designed for specific sensing scenarios, such as target with ultra-high speed or at far distance. Simulation results show that the proposed method can achieve significantly better performance in NMSE compared with the classic sensing methods under the condition of same time and frequency resources.

POINT$^{2}$: A Polymer Informatics Training and Testing Database

The advancement of polymer informatics has been significantly propelled by the integration of machine learning (ML) techniques, enabling the rapid prediction of polymer properties and expediting the discovery of high-performance polymeric materials. However, the field lacks a standardized workflow that encompasses prediction accuracy, uncertainty quantification, ML interpretability, and polymer synthesizability. In this study, we introduce POINT$^{2}$ (POlymer INformatics Training and Testing), a comprehensive benchmark database and protocol designed to address these critical challenges. Leveraging the existing labeled datasets and the unlabeled PI1M dataset, a collection of approximately one million virtual polymers generated via a recurrent neural network trained on the realistic polymers, we develop an ensemble of ML models, including Quantile Random Forests, Multilayer Perceptrons with dropout, Graph Neural Networks, and pretrained large language models. These models are coupled with diverse polymer representations such as Morgan, MACCS, RDKit, Topological, Atom Pair fingerprints, and graph-based descriptors to achieve property predictions, uncertainty estimations, model interpretability, and template-based polymerization synthesizability across a spectrum of properties, including gas permeability, thermal conductivity, glass transition temperature, melting temperature, fractional free volume, and density. The POINT$^{2}$ database can serve as a valuable resource for the polymer informatics community for polymer discovery and optimization.

Parameterized TDOA: Instantaneous TDOA Estimation and Localization for Mobile Targets in a Time-Division Broadcast Positioning System

Localization of mobile targets is a fundamental problem across various domains. One-way ranging-based downlink localization has gained significant attention due to its ability to support an unlimited number of targets and enable autonomous navigation by performing localization at the target side. Time-difference-of-arrival (TDOA)-based methods are particularly advantageous as they obviate the need for target-anchor synchronization, unlike time-of-arrival (TOA)-based approaches. However, existing TDOA estimation methods inherently rely on the quasi-static assumption (QSA), which assumes that targets remain stationary during the measurement period, thereby limiting their applicability in dynamic environments. In this paper, we propose a novel instantaneous TDOA estimation method for dynamic environments, termed Parameterized TDOA (P-TDOA). We first characterize the nonlinear, time-varying TDOA measurements using polynomial models and construct a system of linear equations for the model parameters through dedicated transformations, employing a novel successive time difference strategy (STDS). Subsequently, we solve the parameters with a weighted least squares (WLS) solution, thereby obtaining instantaneous TDOA estimates. Furthermore, we develop a mobile target localization approach that leverages instantaneous TDOA estimates from multiple anchor pairs at the same instant. Theoretical analysis shows that our proposed method can approach the Cramer-Rao lower bound (CRLB) of instantaneous TDOA estimation and localization in concurrent TOA scenarios, despite actual TOA measurements being obtained sequentially. Extensive numerical simulations validate our theoretical analysis and demonstrate the effectiveness of the proposed method, highlighting its superiority over state-of-the-art approaches across various scenarios.

Parameter-Efficient Fine-Tuning Medical Multimodal Large Language Models for Medical Visual Grounding

Multimodal Large Language Models (MLLMs) inherit the superior text understanding capabilities of LLMs and extend these capabilities to multimodal scenarios. These models achieve excellent results in the general domain of multimodal tasks. However, in the medical domain, the substantial training costs and the requirement for extensive medical data pose challenges to the development of medical MLLMs. Furthermore, due to the free-text form of answers, tasks such as visual grounding that need to produce output in a prescribed form become difficult for MLLMs. So far, there have been no medical MLLMs works in medical visual grounding area. For the medical vision grounding task, which involves identifying locations in medical images based on short text descriptions, we propose Parameter-efficient Fine-tuning medical multimodal large language models for Medcial Visual Grounding (PFMVG). To validate the performance of the model, we evaluate it on a public benchmark dataset for medical visual grounding, where it achieves competitive results, and significantly outperforming GPT-4v. Our code will be open sourced after peer review.

Innovative Thinking, Infinite Humor: Humor Research of Large Language Models through Structured Thought Leaps

Humor is a culturally nuanced aspect of human language that presents challenges for understanding and generation, requiring participants to possess good creativity and strong associative thinking. Similar to reasoning tasks like solving math problems, humor generation requires continuous reflection and revision to foster creative thinking, rather than relying on a sudden flash of inspiration like Creative Leap-of-Thought (CLoT) paradigm. Although CLoT can realize the ability of remote association generation, this paradigm fails to generate humor content. Therefore, in this paper, we propose a systematic way of thinking about generating humor and based on it, we built Creative Leap of Structured Thought (CLoST) frame. First, a reward model is necessary achieve the purpose of being able to correct errors, since there is currently no expert model of humor and a usable rule to determine whether a piece of content is humorous. Judgement-oriented instructions are designed to improve the capability of a model, and we also propose an open-domain instruction evolutionary method to fully unleash the potential. Then, through reinforcement learning, the model learns to hone its rationales of the thought chain and refine the strategies it uses. Thus, it learns to recognize and correct its mistakes, and finally generate the most humorous and creative answer. These findings deepen our understanding of the creative capabilities of LLMs and provide ways to enhance LLMs' creative abilities for cross-domain innovative applications.