Artificial intelligence (AI) technology has demonstrated remarkable potential in drug dis-covery, where pharmacokinetics plays a crucial role in determining the dosage, safety, and efficacy of new drugs. A major challenge for AI-driven drug discovery (AIDD) is the scarcity of high-quality data, which often requires extensive wet-lab work. A typical example of this is pharmacokinetic experiments. In this work, we develop a physical formula enhanced mul-ti-task learning (PEMAL) method that predicts four key parameters of pharmacokinetics simultaneously. By incorporating physical formulas into the multi-task framework, PEMAL facilitates effective knowledge sharing and target alignment among the pharmacokinetic parameters, thereby enhancing the accuracy of prediction. Our experiments reveal that PEMAL significantly lowers the data demand, compared to typical Graph Neural Networks. Moreover, we demonstrate that PEMAL enhances the robustness to noise, an advantage that conventional Neural Networks do not possess. Another advantage of PEMAL is its high flexibility, which can be potentially applied to other multi-task machine learning scenarios. Overall, our work illustrates the benefits and potential of using PEMAL in AIDD and other scenarios with data scarcity and noise.
As a fundamental problem in transfer learning, model selection aims to rank off-the-shelf pre-trained models and select the most suitable one for the new target task. Existing model selection techniques are often constrained in their scope and tend to overlook the nuanced relationships between models and tasks. In this paper, we present a pragmatic framework \textbf{Fennec}, delving into a diverse, large-scale model repository while meticulously considering the intricate connections between tasks and models. The key insight is to map all models and historical tasks into a transfer-related subspace, where the distance between model vectors and task vectors represents the magnitude of transferability. A large vision model, as a proxy, infers a new task's representation in the transfer space, thereby circumventing the computational burden of extensive forward passes. We also investigate the impact of the inherent inductive bias of models on transfer results and propose a novel method called \textbf{archi2vec} to encode the intricate structures of models. The transfer score is computed through straightforward vector arithmetic with a time complexity of $\mathcal{O}(1)$. Finally, we make a substantial contribution to the field by releasing a comprehensive benchmark. We validate the effectiveness of our framework through rigorous testing on two benchmarks. The benchmark and the code will be publicly available in the near future.
Federated learning (FL) is a promising approach for learning a model from data distributed on massive clients without exposing data privacy. It works effectively in the ideal federation where clients share homogeneous data distribution and learning behavior. However, FL may fail to function appropriately when the federation is not ideal, amid an unhealthy state called Negative Federated Learning (NFL), in which most clients gain no benefit from participating in FL. Many studies have tried to address NFL. However, their solutions either (1) predetermine to prevent NFL in the entire learning life-cycle or (2) tackle NFL in the aftermath of numerous learning rounds. Thus, they either (1) indiscriminately incur extra costs even if FL can perform well without such costs or (2) waste numerous learning rounds. Additionally, none of the previous work takes into account the clients who may be unwilling/unable to follow the proposed NFL solutions when using those solutions to upgrade an FL system in use. This paper introduces FL-GUARD, a holistic framework that can be employed on any FL system for tackling NFL in a run-time paradigm. That is, to dynamically detect NFL at the early stage (tens of rounds) of learning and then to activate recovery measures when necessary. Specifically, we devise a cost-effective NFL detection mechanism, which relies on an estimation of performance gain on clients. Only when NFL is detected, we activate the NFL recovery process, in which each client learns in parallel an adapted model when training the global model. Extensive experiment results confirm the effectiveness of FL-GUARD in detecting NFL and recovering from NFL to a healthy learning state. We also show that FL-GUARD is compatible with previous NFL solutions and robust against clients unwilling/unable to take any recovery measures.
The efficacy of large language models (LLMs) in domain-specific medicine, particularly for managing complex diseases such as osteoarthritis (OA), remains largely unexplored. This study focused on evaluating and enhancing the clinical capabilities of LLMs in specific domains, using osteoarthritis (OA) management as a case study. A domain specific benchmark framework was developed, which evaluate LLMs across a spectrum from domain-specific knowledge to clinical applications in real-world clinical scenarios. DocOA, a specialized LLM tailored for OA management that integrates retrieval-augmented generation (RAG) and instruction prompts, was developed. The study compared the performance of GPT-3.5, GPT-4, and a specialized assistant, DocOA, using objective and human evaluations. Results showed that general LLMs like GPT-3.5 and GPT-4 were less effective in the specialized domain of OA management, particularly in providing personalized treatment recommendations. However, DocOA showed significant improvements. This study introduces a novel benchmark framework which assesses the domain-specific abilities of LLMs in multiple aspects, highlights the limitations of generalized LLMs in clinical contexts, and demonstrates the potential of tailored approaches for developing domain-specific medical LLMs.
Although sparse-view computed tomography (CT) has significantly reduced radiation dose, it also introduces severe artifacts which degrade the image quality. In recent years, deep learning-based methods for inverse problems have made remarkable progress and have become increasingly popular in CT reconstruction. However, most of these methods suffer several limitations: dependence on high-quality training data, weak interpretability, etc. In this study, we propose a fully unsupervised framework called Deep Radon Prior (DRP), inspired by Deep Image Prior (DIP), to address the aforementioned limitations. DRP introduces a neural network as an implicit prior into the iterative method, thereby realizing cross-domain gradient feedback. During the reconstruction process, the neural network is progressively optimized in multiple stages to narrow the solution space in radon domain for the under-constrained imaging protocol, and the convergence of the proposed method has been discussed in this work. Compared with the popular pre-trained method, the proposed framework requires no dataset and exhibits superior interpretability and generalization ability. The experimental results demonstrate that the proposed method can generate detailed images while effectively suppressing image artifacts.Meanwhile, DRP achieves comparable or better performance than the supervised methods.
Multi-modal multi-label emotion recognition (MMER) aims to identify relevant emotions from multiple modalities. The challenge of MMER is how to effectively capture discriminative features for multiple labels from heterogeneous data. Recent studies are mainly devoted to exploring various fusion strategies to integrate multi-modal information into a unified representation for all labels. However, such a learning scheme not only overlooks the specificity of each modality but also fails to capture individual discriminative features for different labels. Moreover, dependencies of labels and modalities cannot be effectively modeled. To address these issues, this paper presents ContrAstive feature Reconstruction and AggregaTion (CARAT) for the MMER task. Specifically, we devise a reconstruction-based fusion mechanism to better model fine-grained modality-to-label dependencies by contrastively learning modal-separated and label-specific features. To further exploit the modality complementarity, we introduce a shuffle-based aggregation strategy to enrich co-occurrence collaboration among labels. Experiments on two benchmark datasets CMU-MOSEI and M3ED demonstrate the effectiveness of CARAT over state-of-the-art methods. Code is available at https://github.com/chengzju/CARAT.
Collecting high-quality labeled data for model training is notoriously time-consuming and labor-intensive for various NLP tasks. While copious solutions, such as active learning for small language models (SLMs) and prevalent in-context learning in the era of large language models (LLMs), have been proposed and alleviate the labeling burden to some extent, their performances are still subject to human intervention. It is still underexplored how to reduce the annotation cost in the LLMs era. To bridge this, we revolutionize traditional active learning and propose an innovative collaborative learning framework FreeAL to interactively distill and filter the task-specific knowledge from LLMs. During collaborative training, an LLM serves as an active annotator inculcating its coarse-grained knowledge, while a downstream SLM is incurred as a student to filter out high-quality in-context samples to feedback LLM for the subsequent label refinery. Extensive experiments on eight benchmark datasets demonstrate that FreeAL largely enhances the zero-shot performances for both SLM and LLM without any human supervision. The code is available at https://github.com/Justherozen/FreeAL .
Structured dropout approaches, such as attention dropout and DropHead, have been investigated to regularize the multi-head attention mechanism in Transformers. In this paper, we propose a new regularization scheme based on token-level rather than structure-level to reduce overfitting. Specifically, we devise a novel Token-Level Masking (TLM) training strategy for Transformers to regularize the connections of self-attention, which consists of two masking techniques that are effective and easy to implement. The underlying idea is to manipulate the connections between tokens in the multi-head attention via masking, where the networks are forced to exploit partial neighbors' information to produce a meaningful representation. The generality and effectiveness of TLM are thoroughly evaluated via extensive experiments on 4 diversified NLP tasks across 18 datasets, including natural language understanding benchmark GLUE, ChineseGLUE, Chinese Grammatical Error Correction, and data-to-text generation. The results indicate that TLM can consistently outperform attention dropout and DropHead, e.g., it increases by 0.5 points relative to DropHead with BERT-large on GLUE. Moreover, TLM can establish a new record on the data-to-text benchmark Rotowire (18.93 BLEU). Our code will be publicly available at https://github.com/Young1993/tlm.
Unsupervised domain adaptation (UDA) is a pivotal form in machine learning to extend the in-domain model to the distinctive target domains where the data distributions differ. Most prior works focus on capturing the inter-domain transferability but largely overlook rich intra-domain structures, which empirically results in even worse discriminability. In this work, we introduce a novel graph SPectral Alignment (SPA) framework to tackle the tradeoff. The core of our method is briefly condensed as follows: (i)-by casting the DA problem to graph primitives, SPA composes a coarse graph alignment mechanism with a novel spectral regularizer towards aligning the domain graphs in eigenspaces; (ii)-we further develop a fine-grained message propagation module -- upon a novel neighbor-aware self-training mechanism -- in order for enhanced discriminability in the target domain. On standardized benchmarks, the extensive experiments of SPA demonstrate that its performance has surpassed the existing cutting-edge DA methods. Coupled with dense model analysis, we conclude that our approach indeed possesses superior efficacy, robustness, discriminability, and transferability. Code and data are available at: https://github.com/CrownX/SPA.