arXiv subjects

Pheng Ann Heng

Publications and source records attributed to Pheng Ann Heng.

At least 37 records · Page 2Linked to original sources

arXiv2025

ChemMiner: A Large Language Model Agent System for Chemical Literature Data Mining

The development of AI-assisted chemical synthesis tools requires comprehensive datasets covering diverse reaction types, yet current high-throughput experimental (HTE) approaches are expensive and limited in scope. Chemical literature represents a vast, underexplored data source containing thousands of reactions published annually. However, extracting reaction information from literature faces significant challenges including varied writing styles, complex coreference relationships, and multimodal information presentation. This paper proposes ChemMiner, a novel end-to-end framework leveraging multiple agents powered by large language models (LLMs) to extract high-fidelity chemical data from literature. ChemMiner incorporates three specialized agents: a text analysis agent for coreference mapping, a multimodal agent for non-textual information extraction, and a synthesis analysis agent for data generation. Furthermore, we developed a comprehensive benchmark with expert-annotated chemical literature to evaluate both extraction efficiency and precision. Experimental results demonstrate reaction identification rates comparable to human chemists while significantly reducing processing time, with high accuracy, recall, and F1 scores. Our open-sourced benchmark facilitates future research in chemical literature data mining.

cs.IR↗

arXiv2025

Chemist-X: Large Language Model-empowered Agent for Reaction Condition Recommendation in Chemical Synthesis

Recent AI research plots a promising future of automatic chemical reactions within the chemistry society. This study proposes Chemist-X, a comprehensive AI agent that automates the reaction condition optimization (RCO) task in chemical synthesis with retrieval-augmented generation (RAG) technology and AI-controlled wet-lab experiment executions. To begin with, as an emulation on how chemical experts solve the RCO task, Chemist-X utilizes a novel RAG scheme to interrogate available molecular and literature databases to narrow the searching space for later processing. The agent then leverages a computer-aided design (CAD) tool we have developed through a large language model (LLM) supervised programming interface. With updated chemical knowledge obtained via RAG, as well as the ability in using CAD tools, our agent significantly outperforms conventional RCO AIs confined to the fixed knowledge within its training data. Finally, Chemist-X interacts with the physical world through an automated robotic system, which can validate the suggested chemical reaction condition without human interventions. The control of the robotic system was achieved with a novel algorithm we have developed for the equipment, which relies on LLMs for reliable script generation. Results of our automatic wet-lab experiments, achieved by fully LLM-supervised end-to-end operation with no human in the lope, prove Chemist-X's ability in self-driving laboratories.

cs.IR↗

arXiv2025

Dual Ensembled Multiagent Q-Learning with Hypernet Regularizer

Overestimation in single-agent reinforcement learning has been extensively studied. In contrast, overestimation in the multiagent setting has received comparatively little attention although it increases with the number of agents and leads to severe learning instability. Previous works concentrate on reducing overestimation in the estimation process of target Q-value. They ignore the follow-up optimization process of online Q-network, thus making it hard to fully address the complex multiagent overestimation problem. To solve this challenge, in this study, we first establish an iterative estimation-optimization analysis framework for multiagent value-mixing Q-learning. Our analysis reveals that multiagent overestimation not only comes from the computation of target Q-value but also accumulates in the online Q-network's optimization. Motivated by it, we propose the Dual Ensembled Multiagent Q-Learning with Hypernet Regularizer algorithm to tackle multiagent overestimation from two aspects. First, we extend the random ensemble technique into the estimation of target individual and global Q-values to derive a lower update target. Second, we propose a novel hypernet regularizer on hypernetwork weights and biases to constrain the optimization of online global Q-network to prevent overestimation accumulation. Extensive experiments in MPE and SMAC show that the proposed method successfully addresses overestimation across various tasks.

cs.MA↗

arXiv2024

SeaDAG: Semi-autoregressive Diffusion for Conditional Directed Acyclic Graph Generation

We introduce SeaDAG, a semi-autoregressive diffusion model for conditional generation of Directed Acyclic Graphs (DAGs). Considering their inherent layer-wise structure, we simulate layer-wise autoregressive generation by designing different denoising speed for different layers. Unlike conventional autoregressive generation that lacks a global graph structure view, our method maintains a complete graph structure at each diffusion step, enabling operations such as property control that require the full graph structure. Leveraging this capability, we evaluate the DAG properties during training by employing a graph property decoder. We explicitly train the model to learn graph conditioning with a condition loss, which enhances the diffusion model's capacity to generate graphs that are both realistic and aligned with specified properties. We evaluate our method on two representative conditional DAG generation tasks: (1) circuit generation from truth tables, where precise DAG structures are crucial for realizing circuit functionality, and (2) molecule generation based on quantum properties. Our approach demonstrates promising results, generating high-quality and realistic DAGs that closely align with given conditions.

cs.LG↗

arXiv2024

Unlocking Potential Binders: Multimodal Pretraining DEL-Fusion for Denoising DNA-Encoded Libraries

In the realm of drug discovery, DNA-encoded library (DEL) screening technology has emerged as an efficient method for identifying high-affinity compounds. However, DEL screening faces a significant challenge: noise arising from nonspecific interactions within complex biological systems. Neural networks trained on DEL libraries have been employed to extract compound features, aiming to denoise the data and uncover potential binders to the desired therapeutic target. Nevertheless, the inherent structure of DEL, constrained by the limited diversity of building blocks, impacts the performance of compound encoders. Moreover, existing methods only capture compound features at a single level, further limiting the effectiveness of the denoising strategy. To mitigate these issues, we propose a Multimodal Pretraining DEL-Fusion model (MPDF) that enhances encoder capabilities through pretraining and integrates compound features across various scales. We develop pretraining tasks applying contrastive objectives between different compound representations and their text descriptions, enhancing the compound encoders' ability to acquire generic features. Furthermore, we propose a novel DEL-fusion framework that amalgamates compound information at the atomic, submolecular, and molecular levels, as captured by various compound encoders. The synergy of these innovations equips MPDF with enriched, multi-scale features, enabling comprehensive downstream denoising. Evaluated on three DEL datasets, MPDF demonstrates superior performance in data processing and analysis for validation tasks. Notably, MPDF offers novel insights into identifying high-affinity molecules, paving the way for improved DEL utility in drug discovery.

q-bio.QM↗

arXiv2024

Weakly-supervised Medical Image Segmentation with Gaze Annotations

Eye gaze that reveals human observational patterns has increasingly been incorporated into solutions for vision tasks. Despite recent explorations on leveraging gaze to aid deep networks, few studies exploit gaze as an efficient annotation approach for medical image segmentation which typically entails heavy annotating costs. In this paper, we propose to collect dense weak supervision for medical image segmentation with a gaze annotation scheme. To train with gaze, we propose a multi-level framework that trains multiple networks from discriminative human attention, simulated with a set of pseudo-masks derived by applying hierarchical thresholds on gaze heatmaps. Furthermore, to mitigate gaze noise, a cross-level consistency is exploited to regularize overfitting noisy labels, steering models toward clean patterns learned by peer networks. The proposed method is validated on two public medical datasets of polyp and prostate segmentation tasks. We contribute a high-quality gaze dataset entitled GazeMedSeg as an extension to the popular medical segmentation datasets. To the best of our knowledge, this is the first gaze dataset for medical image segmentation. Our experiments demonstrate that gaze annotation outperforms previous label-efficient annotation schemes in terms of both performance and annotation time. Our collected gaze data and code are available at: https://github.com/med-air/GazeMedSeg.

cs.CV↗

arXiv2024

Unveiling the Generalization Power of Fine-Tuned Large Language Models

While Large Language Models (LLMs) have demonstrated exceptional multitasking abilities, fine-tuning these models on downstream, domain-specific datasets is often necessary to yield superior performance on test sets compared to their counterparts without fine-tuning. However, the comprehensive effects of fine-tuning on the LLMs' generalization ability are not fully understood. This paper delves into the differences between original, unmodified LLMs and their fine-tuned variants. Our primary investigation centers on whether fine-tuning affects the generalization ability intrinsic to LLMs. To elaborate on this, we conduct extensive experiments across five distinct language tasks on various datasets. Our main findings reveal that models fine-tuned on generation and classification tasks exhibit dissimilar behaviors in generalizing to different domains and tasks. Intriguingly, we observe that integrating the in-context learning strategy during fine-tuning on generation tasks can enhance the model's generalization ability. Through this systematic investigation, we aim to contribute valuable insights into the evolving landscape of fine-tuning practices for LLMs.

cs.CL↗

arXiv2024

A Survey of Reasoning with Foundation Models

Reasoning, a crucial ability for complex problem-solving, plays a pivotal role in various real-world settings such as negotiation, medical diagnosis, and criminal investigation. It serves as a fundamental methodology in the field of Artificial General Intelligence (AGI). With the ongoing development of foundation models, e.g., Large Language Models (LLMs), there is a growing interest in exploring their abilities in reasoning tasks. In this paper, we introduce seminal foundation models proposed or adaptable for reasoning, highlighting the latest advancements in various reasoning tasks, methods, and benchmarks. We then delve into the potential future directions behind the emergence of reasoning abilities within foundation models. We also discuss the relevance of multimodal learning, autonomous agents, and super alignment in the context of reasoning. By discussing these future research directions, we hope to inspire researchers in their exploration of this field, stimulate further advancements in reasoning with foundation models, and contribute to the development of AGI.

cs.AI↗

arXiv2022

DLTTA: Dynamic Learning Rate for Test-time Adaptation on Cross-domain Medical Images

Test-time adaptation (TTA) has increasingly been an important topic to efficiently tackle the cross-domain distribution shift at test time for medical images from different institutions. Previous TTA methods have a common limitation of using a fixed learning rate for all the test samples. Such a practice would be sub-optimal for TTA, because test data may arrive sequentially therefore the scale of distribution shift would change frequently. To address this problem, we propose a novel dynamic learning rate adjustment method for test-time adaptation, called DLTTA, which dynamically modulates the amount of weights update for each test image to account for the differences in their distribution shift. Specifically, our DLTTA is equipped with a memory bank based estimation scheme to effectively measure the discrepancy of a given test sample. Based on this estimated discrepancy, a dynamic learning rate adjustment strategy is then developed to achieve a suitable degree of adaptation for each test sample. The effectiveness and general applicability of our DLTTA is extensively demonstrated on three tasks including retinal optical coherence tomography (OCT) segmentation, histopathological image classification, and prostate 3D MRI segmentation. Our method achieves effective and fast test-time adaptation with consistent performance improvement over current state-of-the-art test-time adaptation methods. Code is available at: https://github.com/med-air/DLTTA.

cs.CV↗

arXiv2022

Federated Learning Enables Big Data for Rare Cancer Boundary Detection

Although machine learning (ML) has shown promise in numerous domains, there are concerns about generalizability to out-of-sample data. This is currently addressed by centrally sharing ample, and importantly diverse, data from multiple sites. However, such centralization is challenging to scale (or even not feasible) due to various limitations. Federated ML (FL) provides an alternative to train accurate and generalizable ML models, by only sharing numerical model updates. Here we present findings from the largest FL study to-date, involving data from 71 healthcare institutions across 6 continents, to generate an automatic tumor boundary detector for the rare disease of glioblastoma, utilizing the largest dataset of such patients ever used in the literature (25,256 MRI scans from 6,314 patients). We demonstrate a 33% improvement over a publicly trained model to delineate the surgically targetable tumor, and 23% improvement over the tumor's entire extent. We anticipate our study to: 1) enable more studies in healthcare informed by large and diverse data, ensuring meaningful results for rare diseases and underrepresented populations, 2) facilitate further quantitative analyses for glioblastoma via performance optimization of our consensus model for eventual public release, and 3) demonstrate the effectiveness of FL at such scale and task complexity as a paradigm shift for multi-site collaborations, alleviating the need for data sharing.

cs.LG↗

arXiv2022

LHNN: Lattice Hypergraph Neural Network for VLSI Congestion Prediction

Precise congestion prediction from a placement solution plays a crucial role in circuit placement. This work proposes the lattice hypergraph (LH-graph), a novel graph formulation for circuits, which preserves netlist data during the whole learning process, and enables the congestion information propagated geometrically and topologically. Based on the formulation, we further developed a heterogeneous graph neural network architecture LHNN, jointing the routing demand regression to support the congestion spot classification. LHNN constantly achieves more than 35% improvements compared with U-nets and Pix2Pix on the F1 score. We expect our work shall highlight essential procedures using machine learning for congestion prediction.

cs.LG↗

arXiv2021

Comparative Validation of Machine Learning Algorithms for Surgical Workflow and Skill Analysis with the HeiChole Benchmark

PURPOSE: Surgical workflow and skill analysis are key technologies for the next generation of cognitive surgical assistance systems. These systems could increase the safety of the operation through context-sensitive warnings and semi-autonomous robotic assistance or improve training of surgeons via data-driven feedback. In surgical workflow analysis up to 91% average precision has been reported for phase recognition on an open data single-center dataset. In this work we investigated the generalizability of phase recognition algorithms in a multi-center setting including more difficult recognition tasks such as surgical action and surgical skill. METHODS: To achieve this goal, a dataset with 33 laparoscopic cholecystectomy videos from three surgical centers with a total operation time of 22 hours was created. Labels included annotation of seven surgical phases with 250 phase transitions, 5514 occurences of four surgical actions, 6980 occurences of 21 surgical instruments from seven instrument categories and 495 skill classifications in five skill dimensions. The dataset was used in the 2019 Endoscopic Vision challenge, sub-challenge for surgical workflow and skill analysis. Here, 12 teams submitted their machine learning algorithms for recognition of phase, action, instrument and/or skill assessment. RESULTS: F1-scores were achieved for phase recognition between 23.9% and 67.7% (n=9 teams), for instrument presence detection between 38.5% and 63.8% (n=8 teams), but for action recognition only between 21.8% and 23.3% (n=5 teams). The average absolute error for skill assessment was 0.78 (n=1 team). CONCLUSION: Surgical workflow and skill analysis are promising technologies to support the surgical team, but are not solved yet, as shown by our comparison of algorithms. This novel benchmark can be used for comparable evaluation and validation of future work.

eess.IV↗

arXiv2021

Relational Graph Learning on Visual and Kinematics Embeddings for Accurate Gesture Recognition in Robotic Surgery

Automatic surgical gesture recognition is fundamentally important to enable intelligent cognitive assistance in robotic surgery. With recent advancement in robot-assisted minimally invasive surgery, rich information including surgical videos and robotic kinematics can be recorded, which provide complementary knowledge for understanding surgical gestures. However, existing methods either solely adopt uni-modal data or directly concatenate multi-modal representations, which can not sufficiently exploit the informative correlations inherent in visual and kinematics data to boost gesture recognition accuracies. In this regard, we propose a novel online approach of multi-modal relational graph network (i.e., MRG-Net) to dynamically integrate visual and kinematics information through interactive message propagation in the latent feature space. In specific, we first extract embeddings from video and kinematics sequences with temporal convolutional networks and LSTM units. Next, we identify multi-relations in these multi-modal embeddings and leverage them through a hierarchical relational graph learning module. The effectiveness of our method is demonstrated with state-of-the-art results on the public JIGSAWS dataset, outperforming current uni-modal and multi-modal methods on both suturing and knot typing tasks. Furthermore, we validated our method on in-house visual-kinematics datasets collected with da Vinci Research Kit (dVRK) platforms in two centers, with consistent promising performance achieved.

cs.CV↗

arXiv2021

Balancing Accuracy and Fairness for Interactive Recommendation with Reinforcement Learning

Fairness in recommendation has attracted increasing attention due to bias and discrimination possibly caused by traditional recommenders. In Interactive Recommender Systems (IRS), user preferences and the system's fairness status are constantly changing over time. Existing fairness-aware recommenders mainly consider fairness in static settings. Directly applying existing methods to IRS will result in poor recommendation. To resolve this problem, we propose a reinforcement learning based framework, FairRec, to dynamically maintain a long-term balance between accuracy and fairness in IRS. User preferences and the system's fairness status are jointly compressed into the state representation to generate recommendations. FairRec aims at maximizing our designed cumulative reward that combines accuracy and fairness. Extensive experiments validate that FairRec can improve fairness, while preserving good recommendation quality.

cs.IR↗

arXiv2021

Cascaded Robust Learning at Imperfect Labels for Chest X-ray Segmentation

The superior performance of CNN on medical image analysis heavily depends on the annotation quality, such as the number of labeled image, the source of image, and the expert experience. The annotation requires great expertise and labour. To deal with the high inter-rater variability, the study of imperfect label has great significance in medical image segmentation tasks. In this paper, we present a novel cascaded robust learning framework for chest X-ray segmentation with imperfect annotation. Our model consists of three independent network, which can effectively learn useful information from the peer networks. The framework includes two stages. In the first stage, we select the clean annotated samples via a model committee setting, the networks are trained by minimizing a segmentation loss using the selected clean samples. In the second stage, we design a joint optimization framework with label correction to gradually correct the wrong annotation and improve the network performance. We conduct experiments on the public chest X-ray image datasets collected by Shenzhen Hospital. The results show that our methods could achieve a significant improvement on the accuracy in segmentation tasks compared to the previous methods.

eess.IV↗

arXiv2021

Global Guidance Network for Breast Lesion Segmentation in Ultrasound Images

Automatic breast lesion segmentation in ultrasound helps to diagnose breast cancer, which is one of the dreadful diseases that affect women globally. Segmenting breast regions accurately from ultrasound image is a challenging task due to the inherent speckle artifacts, blurry breast lesion boundaries, and inhomogeneous intensity distributions inside the breast lesion regions. Recently, convolutional neural networks (CNNs) have demonstrated remarkable results in medical image segmentation tasks. However, the convolutional operations in a CNN often focus on local regions, which suffer from limited capabilities in capturing long-range dependencies of the input ultrasound image, resulting in degraded breast lesion segmentation accuracy. In this paper, we develop a deep convolutional neural network equipped with a global guidance block (GGB) and breast lesion boundary detection (BD) modules for boosting the breast ultrasound lesion segmentation. The GGB utilizes the multi-layer integrated feature map as a guidance information to learn the long-range non-local dependencies from both spatial and channel domains. The BD modules learn additional breast lesion boundary map to enhance the boundary quality of a segmentation result refinement. Experimental results on a public dataset and a collected dataset show that our network outperforms other medical image segmentation methods and the recent semantic segmentation methods on breast ultrasound lesion segmentation. Moreover, we also show the application of our network on the ultrasound prostate segmentation, in which our method better identifies prostate regions than state-of-the-art networks.

eess.IV↗

arXiv2020

Semi-supervised Medical Image Classification with Relation-driven Self-ensembling Model

Training deep neural networks usually requires a large amount of labeled data to obtain good performance. However, in medical image analysis, obtaining high-quality labels for the data is laborious and expensive, as accurately annotating medical images demands expertise knowledge of the clinicians. In this paper, we present a novel relation-driven semi-supervised framework for medical image classification. It is a consistency-based method which exploits the unlabeled data by encouraging the prediction consistency of given input under perturbations, and leverages a self-ensembling model to produce high-quality consistency targets for the unlabeled data. Considering that human diagnosis often refers to previous analogous cases to make reliable decisions, we introduce a novel sample relation consistency (SRC) paradigm to effectively exploit unlabeled data by modeling the relationship information among different samples. Superior to existing consistency-based methods which simply enforce consistency of individual predictions, our framework explicitly enforces the consistency of semantic relation among different samples under perturbations, encouraging the model to explore extra semantic information from unlabeled data. We have conducted extensive experiments to evaluate our method on two public benchmark medical image classification datasets, i.e.,skin lesion diagnosis with ISIC 2018 challenge and thorax disease classification with ChestX-ray14. Our method outperforms many state-of-the-art semi-supervised learning methods on both single-label and multi-label image classification scenarios.

cs.CV↗

arXiv2020

MS-Net: Multi-Site Network for Improving Prostate Segmentation with Heterogeneous MRI Data

Automated prostate segmentation in MRI is highly demanded for computer-assisted diagnosis. Recently, a variety of deep learning methods have achieved remarkable progress in this task, usually relying on large amounts of training data. Due to the nature of scarcity for medical images, it is important to effectively aggregate data from multiple sites for robust model training, to alleviate the insufficiency of single-site samples. However, the prostate MRIs from different sites present heterogeneity due to the differences in scanners and imaging protocols, raising challenges for effective ways of aggregating multi-site data for network training. In this paper, we propose a novel multi-site network (MS-Net) for improving prostate segmentation by learning robust representations, leveraging multiple sources of data. To compensate for the inter-site heterogeneity of different MRI datasets, we develop Domain-Specific Batch Normalization layers in the network backbone, enabling the network to estimate statistics and perform feature normalization for each site separately. Considering the difficulty of capturing the shared knowledge from multiple datasets, a novel learning paradigm, i.e., Multi-site-guided Knowledge Transfer, is proposed to enhance the kernels to extract more generic representations from multi-site data. Extensive experiments on three heterogeneous prostate MRI datasets demonstrate that our MS-Net improves the performance across all datasets consistently, and outperforms state-of-the-art methods for multi-site learning.

eess.IV↗