Bridging Geometric States via Geometric Diffusion Bridge

The accurate prediction of geometric state evolution in complex systems is critical for advancing scientific domains such as quantum chemistry and material modeling. Traditional experimental and computational methods face challenges in terms of environmental constraints and computational demands, while current deep learning approaches still fall short in terms of precision and generality. In this work, we introduce the Geometric Diffusion Bridge (GDB), a novel generative modeling framework that accurately bridges initial and target geometric states. GDB leverages a probabilistic approach to evolve geometric state distributions, employing an equivariant diffusion bridge derived by a modified version of Doob's $h$-transform for connecting geometric states. This tailored diffusion process is anchored by initial and target geometric states as fixed endpoints and governed by equivariant transition kernels. Moreover, trajectory data can be seamlessly leveraged in our GDB framework by using a chain of equivariant diffusion bridges, providing a more detailed and accurate characterization of evolution dynamics. Theoretically, we conduct a thorough examination to confirm our framework's ability to preserve joint distributions of geometric states and capability to completely model the underlying dynamics inducing trajectory distributions with negligible error. Experimental evaluations across various real-world scenarios show that GDB surpasses existing state-of-the-art approaches, opening up a new pathway for accurately bridging geometric states and tackling crucial scientific challenges with improved accuracy and applicability.

TokenFormer: Rethinking Transformer Scaling with Tokenized Model Parameters

Transformers have become the predominant architecture in foundation models due to their excellent performance across various domains. However, the substantial cost of scaling these models remains a significant concern. This problem arises primarily from their dependence on a fixed number of parameters within linear projections. When architectural modifications (e.g., channel dimensions) are introduced, the entire model typically requires retraining from scratch. As model sizes continue growing, this strategy results in increasingly high computational costs and becomes unsustainable. To overcome this problem, we introduce TokenFormer, a natively scalable architecture that leverages the attention mechanism not only for computations among input tokens but also for interactions between tokens and model parameters, thereby enhancing architectural flexibility. By treating model parameters as tokens, we replace all the linear projections in Transformers with our token-parameter attention layer, where input tokens act as queries and model parameters as keys and values. This reformulation allows for progressive and efficient scaling without necessitating retraining from scratch. Our model scales from 124M to 1.4B parameters by incrementally adding new key-value parameter pairs, achieving performance comparable to Transformers trained from scratch while greatly reducing training costs. Code and models are available at \url{https://github.com/Haiyang-W/TokenFormer}.

How Numerical Precision Affects Mathematical Reasoning Capabilities of LLMs

Despite the remarkable success of Transformer-based Large Language Models (LLMs) across various domains, understanding and enhancing their mathematical capabilities remains a significant challenge. In this paper, we conduct a rigorous theoretical analysis of LLMs' mathematical abilities, with a specific focus on their arithmetic performances. We identify numerical precision as a key factor that influences their effectiveness in mathematical tasks. Our results show that Transformers operating with low numerical precision fail to address arithmetic tasks, such as iterated addition and integer multiplication, unless the model size grows super-polynomially with respect to the input length. In contrast, Transformers with standard numerical precision can efficiently handle these tasks with significantly smaller model sizes. We further support our theoretical findings through empirical experiments that explore the impact of varying numerical precision on arithmetic tasks, providing valuable insights for improving the mathematical reasoning capabilities of LLMs.

Enhancing Temporal Modeling of Video LLMs via Time Gating

Video Large Language Models (Video LLMs) have achieved impressive performance on video-and-language tasks, such as video question answering. However, most existing Video LLMs neglect temporal information in video data, leading to struggles with temporal-aware video understanding. To address this gap, we propose a Time Gating Video LLM (TG-Vid) designed to enhance temporal modeling through a novel Time Gating module (TG). The TG module employs a time gating mechanism on its sub-modules, comprising gating spatial attention, gating temporal attention, and gating MLP. This architecture enables our model to achieve a robust understanding of temporal information within videos. Extensive evaluation of temporal-sensitive video benchmarks (i.e., MVBench, TempCompass, and NExT-QA) demonstrates that our TG-Vid model significantly outperforms the existing Video LLMs. Further, comprehensive ablation studies validate that the performance gains are attributed to the designs of our TG module. Our code is available at https://github.com/LaVi-Lab/TG-Vid.

Explainable Diagnosis Prediction through Neuro-Symbolic Integration

Diagnosis prediction is a critical task in healthcare, where timely and accurate identification of medical conditions can significantly impact patient outcomes. Traditional machine learning and deep learning models have achieved notable success in this domain but often lack interpretability which is a crucial requirement in clinical settings. In this study, we explore the use of neuro-symbolic methods, specifically Logical Neural Networks (LNNs), to develop explainable models for diagnosis prediction. Essentially, we design and implement LNN-based models that integrate domain-specific knowledge through logical rules with learnable thresholds. Our models, particularly $M_{\text{multi-pathway}}$ and $M_{\text{comprehensive}}$, demonstrate superior performance over traditional models such as Logistic Regression, SVM, and Random Forest, achieving higher accuracy (up to 80.52\%) and AUROC scores (up to 0.8457) in the case study of diabetes prediction. The learned weights and thresholds within the LNN models provide direct insights into feature contributions, enhancing interpretability without compromising predictive power. These findings highlight the potential of neuro-symbolic approaches in bridging the gap between accuracy and explainability in healthcare AI applications. By offering transparent and adaptable diagnostic models, our work contributes to the advancement of precision medicine and supports the development of equitable healthcare solutions. Future research will focus on extending these methods to larger and more diverse datasets to further validate their applicability across different medical conditions and populations.

Making Long-Context Language Models Better Multi-Hop Reasoners

Recent advancements in long-context modeling have enhanced language models (LMs) for complex tasks across multiple NLP applications. Despite this progress, we find that these models struggle with multi-hop reasoning and exhibit decreased performance in the presence of noisy contexts. In this paper, we introduce Reasoning with Attributions, a novel approach that prompts LMs to supply attributions for each assertion during their reasoning. We validate our approach through experiments on three multi-hop datasets, employing both proprietary and open-source models, and demonstrate its efficacy and resilience. Furthermore, we explore methods to augment reasoning capabilities via fine-tuning and offer an attribution-annotated dataset and a specialized training strategy. Our fine-tuned model achieves competitive performance on multi-hop reasoning benchmarks, closely paralleling proprietary LMs such as ChatGPT and Claude-instant.

Knowledge-driven AI-generated data for accurate and interpretable breast ultrasound diagnoses

Data-driven deep learning models have shown great capabilities to assist radiologists in breast ultrasound (US) diagnoses. However, their effectiveness is limited by the long-tail distribution of training data, which leads to inaccuracies in rare cases. In this study, we address a long-standing challenge of improving the diagnostic model performance on rare cases using long-tailed data. Specifically, we introduce a pipeline, TAILOR, that builds a knowledge-driven generative model to produce tailored synthetic data. The generative model, using 3,749 lesions as source data, can generate millions of breast-US images, especially for error-prone rare cases. The generated data can be further used to build a diagnostic model for accurate and interpretable diagnoses. In the prospective external evaluation, our diagnostic model outperforms the average performance of nine radiologists by 33.5% in specificity with the same sensitivity, improving their performance by providing predictions with an interpretable decision-making process. Moreover, on ductal carcinoma in situ (DCIS), our diagnostic model outperforms all radiologists by a large margin, with only 34 DCIS lesions in the source data. We believe that TAILOR can potentially be extended to various diseases and imaging modalities.

Large Language Models Struggle in Token-Level Clinical Named Entity Recognition

Large Language Models (LLMs) have revolutionized various sectors, including healthcare where they are employed in diverse applications. Their utility is particularly significant in the context of rare diseases, where data scarcity, complexity, and specificity pose considerable challenges. In the clinical domain, Named Entity Recognition (NER) stands out as an essential task and it plays a crucial role in extracting relevant information from clinical texts. Despite the promise of LLMs, current research mostly concentrates on document-level NER, identifying entities in a more general context across entire documents, without extracting their precise location. Additionally, efforts have been directed towards adapting ChatGPT for token-level NER. However, there is a significant research gap when it comes to employing token-level NER for clinical texts, especially with the use of local open-source LLMs. This study aims to bridge this gap by investigating the effectiveness of both proprietary and local LLMs in token-level clinical NER. Essentially, we delve into the capabilities of these models through a series of experiments involving zero-shot prompting, few-shot prompting, retrieval-augmented generation (RAG), and instruction-fine-tuning. Our exploration reveals the inherent challenges LLMs face in token-level NER, particularly in the context of rare diseases, and suggests possible improvements for their application in healthcare. This research contributes to narrowing a significant gap in healthcare informatics and offers insights that could lead to a more refined application of LLMs in the healthcare sector.

GeoMFormer: A General Architecture for Geometric Molecular Representation Learning

Molecular modeling, a central topic in quantum mechanics, aims to accurately calculate the properties and simulate the behaviors of molecular systems. The molecular model is governed by physical laws, which impose geometric constraints such as invariance and equivariance to coordinate rotation and translation. While numerous deep learning approaches have been developed to learn molecular representations under these constraints, most of them are built upon heuristic and costly modules. We argue that there is a strong need for a general and flexible framework for learning both invariant and equivariant features. In this work, we introduce a novel Transformer-based molecular model called GeoMFormer to achieve this goal. Using the standard Transformer modules, two separate streams are developed to maintain and learn invariant and equivariant representations. Carefully designed cross-attention modules bridge the two streams, allowing information fusion and enhancing geometric modeling in each stream. As a general and flexible architecture, we show that many previous architectures can be viewed as special instantiations of GeoMFormer. Extensive experiments are conducted to demonstrate the power of GeoMFormer. All empirical results show that GeoMFormer achieves strong performance on both invariant and equivariant tasks of different types and scales. Code and models will be made publicly available at https://github.com/c-tl/GeoMFormer.

The Power of Active Multi-Task Learning in Reinforcement Learning from Human Feedback

Reinforcement learning from human feedback (RLHF) has contributed to performance improvements in large language models. To tackle its reliance on substantial amounts of human-labeled data, a successful approach is multi-task representation learning, which involves learning a high-quality, low-dimensional representation from a wide range of source tasks. In this paper, we formulate RLHF as the contextual dueling bandit problem and assume a common linear representation. We demonstrate that the sample complexity of source tasks in multi-task RLHF can be reduced by considering task relevance and allocating different sample sizes to source tasks with varying task relevance. We further propose an algorithm to estimate task relevance by a small number of additional data and then learn a policy. We prove that to achieve $\varepsilon-$optimal, the sample complexity of the source tasks can be significantly reduced compared to uniform sampling. Additionally, the sample complexity of the target task is only linear in the dimension of the latent space, thanks to representation learning.