Dual-Space Optimization: Improved Molecule Sequence Design by Latent Prompt Transformer

Designing molecules with desirable properties, such as drug-likeliness and high binding affinities towards protein targets, is a challenging problem. In this paper, we propose the Dual-Space Optimization (DSO) method that integrates latent space sampling and data space selection to solve this problem. DSO iteratively updates a latent space generative model and a synthetic dataset in an optimization process that gradually shifts the generative model and the synthetic data towards regions of desired property values. Our generative model takes the form of a Latent Prompt Transformer (LPT) where the latent vector serves as the prompt of a causal transformer. Our extensive experiments demonstrate effectiveness of the proposed method, which sets new performance benchmarks across single-objective, multi-objective and constrained molecule design tasks.

Latent Plan Transformer: Planning as Latent Variable Inference

In tasks aiming for long-term returns, planning becomes necessary. We study generative modeling for planning with datasets repurposed from offline reinforcement learning. Specifically, we identify temporal consistency in the absence of step-wise rewards as one key technical challenge. We introduce the Latent Plan Transformer (LPT), a novel model that leverages a latent space to connect a Transformer-based trajectory generator and the final return. LPT can be learned with maximum likelihood estimation on trajectory-return pairs. In learning, posterior sampling of the latent variable naturally gathers sub-trajectories to form a consistent abstraction despite the finite context. During test time, the latent variable is inferred from an expected return before policy execution, realizing the idea of planning as inference. It then guides the autoregressive policy throughout the episode, functioning as a plan. Our experiments demonstrate that LPT can discover improved decisions from suboptimal trajectories. It achieves competitive performance across several benchmarks, including Gym-Mujoco, Maze2D, and Connect Four, exhibiting capabilities of nuanced credit assignments, trajectory stitching, and adaptation to environmental contingencies. These results validate that latent variable inference can be a strong alternative to step-wise reward prompting.

FetusMapV2: Enhanced Fetal Pose Estimation in 3D Ultrasound

Fetal pose estimation in 3D ultrasound (US) involves identifying a set of associated fetal anatomical landmarks. Its primary objective is to provide comprehensive information about the fetus through landmark connections, thus benefiting various critical applications, such as biometric measurements, plane localization, and fetal movement monitoring. However, accurately estimating the 3D fetal pose in US volume has several challenges, including poor image quality, limited GPU memory for tackling high dimensional data, symmetrical or ambiguous anatomical structures, and considerable variations in fetal poses. In this study, we propose a novel 3D fetal pose estimation framework (called FetusMapV2) to overcome the above challenges. Our contribution is three-fold. First, we propose a heuristic scheme that explores the complementary network structure-unconstrained and activation-unreserved GPU memory management approaches, which can enlarge the input image resolution for better results under limited GPU memory. Second, we design a novel Pair Loss to mitigate confusion caused by symmetrical and similar anatomical structures. It separates the hidden classification task from the landmark localization task and thus progressively eases model learning. Last, we propose a shape priors-based self-supervised learning by selecting the relatively stable landmarks to refine the pose online. Extensive experiments and diverse applications on a large-scale fetal US dataset including 1000 volumes with 22 landmarks per volume demonstrate that our method outperforms other strong competitors.

Molecule Design by Latent Prompt Transformer

This paper proposes a latent prompt Transformer model for solving challenging optimization problems such as molecule design, where the goal is to find molecules with optimal values of a target chemical or biological property that can be computed by an existing software. Our proposed model consists of three components. (1) A latent vector whose prior distribution is modeled by a Unet transformation of a Gaussian white noise vector. (2) A molecule generation model that generates the string-based representation of molecule conditional on the latent vector in (1). We adopt the causal Transformer model that takes the latent vector in (1) as prompt. (3) A property prediction model that predicts the value of the target property of a molecule based on a non-linear regression on the latent vector in (1). We call the proposed model the latent prompt Transformer model. After initial training of the model on existing molecules and their property values, we then gradually shift the model distribution towards the region that supports desired values of the target property for the purpose of molecule design. Our experiments show that our proposed model achieves state of the art performances on several benchmark molecule design tasks.

A Foundation Model for General Moving Object Segmentation in Medical Images

Medical image segmentation aims to delineate the anatomical or pathological structures of interest, playing a crucial role in clinical diagnosis. A substantial amount of high-quality annotated data is crucial for constructing high-precision deep segmentation models. However, medical annotation is highly cumbersome and time-consuming, especially for medical videos or 3D volumes, due to the huge labeling space and poor inter-frame consistency. Recently, a fundamental task named Moving Object Segmentation (MOS) has made significant advancements in natural images. Its objective is to delineate moving objects from the background within image sequences, requiring only minimal annotations. In this paper, we propose the first foundation model, named iMOS, for MOS in medical images. Extensive experiments on a large multi-modal medical dataset validate the effectiveness of the proposed iMOS. Specifically, with the annotation of only a small number of images in the sequence, iMOS can achieve satisfactory tracking and segmentation performance of moving objects throughout the entire sequence in bi-directions. We hope that the proposed iMOS can help accelerate the annotation speed of experts, and boost the development of medical foundation models.

PE-MED: Prompt Enhancement for Interactive Medical Image Segmentation

Interactive medical image segmentation refers to the accurate segmentation of the target of interest through interaction (e.g., click) between the user and the image. It has been widely studied in recent years as it is less dependent on abundant annotated data and more flexible than fully automated segmentation. However, current studies have not fully explored user-provided prompt information (e.g., points), including the knowledge mined in one interaction, and the relationship between multiple interactions. Thus, in this paper, we introduce a novel framework equipped with prompt enhancement, called PE-MED, for interactive medical image segmentation. First, we introduce a Self-Loop strategy to generate warm initial segmentation results based on the first prompt. It can prevent the highly unfavorable scenarios, such as encountering a blank mask as the initial input after the first interaction. Second, we propose a novel Prompt Attention Learning Module (PALM) to mine useful prompt information in one interaction, enhancing the responsiveness of the network to user clicks. Last, we build a Time Series Information Propagation (TSIP) mechanism to extract the temporal relationships between multiple interactions and increase the model stability. Comparative experiments with other state-of-the-art (SOTA) medical image segmentation algorithms show that our method exhibits better segmentation accuracy and stability.

OnUVS: Online Feature Decoupling Framework for High-Fidelity Ultrasound Video Synthesis

Ultrasound (US) imaging is indispensable in clinical practice. To diagnose certain diseases, sonographers must observe corresponding dynamic anatomic structures to gather comprehensive information. However, the limited availability of specific US video cases causes teaching difficulties in identifying corresponding diseases, which potentially impacts the detection rate of such cases. The synthesis of US videos may represent a promising solution to this issue. Nevertheless, it is challenging to accurately animate the intricate motion of dynamic anatomic structures while preserving image fidelity. To address this, we present a novel online feature-decoupling framework called OnUVS for high-fidelity US video synthesis. Our highlights can be summarized by four aspects. First, we introduced anatomic information into keypoint learning through a weakly-supervised training strategy, resulting in improved preservation of anatomical integrity and motion while minimizing the labeling burden. Second, to better preserve the integrity and textural information of US images, we implemented a dual-decoder that decouples the content and textural features in the generator. Third, we adopted a multiple-feature discriminator to extract a comprehensive range of visual cues, thereby enhancing the sharpness and fine details of the generated videos. Fourth, we constrained the motion trajectories of keypoints during online learning to enhance the fluidity of generated videos. Our validation and user studies on in-house echocardiographic and pelvic floor US videos showed that OnUVS synthesizes US videos with high fidelity.

Sampling-Priors-Augmented Deep Unfolding Network for Robust Video Compressive Sensing

Video Compressed Sensing (VCS) aims to reconstruct multiple frames from one single captured measurement, thus achieving high-speed scene recording with a low-frame-rate sensor. Although there have been impressive advances in VCS recently, those state-of-the-art (SOTA) methods also significantly increase model complexity and suffer from poor generality and robustness, which means that those networks need to be retrained to accommodate the new system. Such limitations hinder the real-time imaging and practical deployment of models. In this work, we propose a Sampling-Priors-Augmented Deep Unfolding Network (SPA-DUN) for efficient and robust VCS reconstruction. Under the optimization-inspired deep unfolding framework, a lightweight and efficient U-net is exploited to downsize the model while improving overall performance. Moreover, the prior knowledge from the sampling model is utilized to dynamically modulate the network features to enable single SPA-DUN to handle arbitrary sampling settings, augmenting interpretability and generality. Extensive experiments on both simulation and real datasets demonstrate that SPA-DUN is not only applicable for various sampling settings with one single model but also achieves SOTA performance with incredible efficiency.

GSMorph: Gradient Surgery for cine-MRI Cardiac Deformable Registration

Deep learning-based deformable registration methods have been widely investigated in diverse medical applications. Learning-based deformable registration relies on weighted objective functions trading off registration accuracy and smoothness of the deformation field. Therefore, they inevitably require tuning the hyperparameter for optimal registration performance. Tuning the hyperparameters is highly computationally expensive and introduces undesired dependencies on domain knowledge. In this study, we construct a registration model based on the gradient surgery mechanism, named GSMorph, to achieve a hyperparameter-free balance on multiple losses. In GSMorph, we reformulate the optimization procedure by projecting the gradient of similarity loss orthogonally to the plane associated with the smoothness constraint, rather than additionally introducing a hyperparameter to balance these two competing terms. Furthermore, our method is model-agnostic and can be merged into any deep registration network without introducing extra parameters or slowing down inference. In this study, We compared our method with state-of-the-art (SOTA) deformable registration approaches over two publicly available cardiac MRI datasets. GSMorph proves superior to five SOTA learning-based registration models and two conventional registration techniques, SyN and Demons, on both registration accuracy and smoothness.

Inflated 3D Convolution-Transformer for Weakly-supervised Carotid Stenosis Grading with Ultrasound Videos

Localization of the narrowest position of the vessel and corresponding vessel and remnant vessel delineation in carotid ultrasound (US) are essential for carotid stenosis grading (CSG) in clinical practice. However, the pipeline is time-consuming and tough due to the ambiguous boundaries of plaque and temporal variation. To automatize this procedure, a large number of manual delineations are usually required, which is not only laborious but also not reliable given the annotation difficulty. In this study, we present the first video classification framework for automatic CSG. Our contribution is three-fold. First, to avoid the requirement of laborious and unreliable annotation, we propose a novel and effective video classification network for weakly-supervised CSG. Second, to ease the model training, we adopt an inflation strategy for the network, where pre-trained 2D convolution weights can be adapted into the 3D counterpart in our network for an effective warm start. Third, to enhance the feature discrimination of the video, we propose a novel attention-guided multi-dimension fusion (AMDF) transformer encoder to model and integrate global dependencies within and across spatial and temporal dimensions, where two lightweight cross-dimensional attention mechanisms are designed. Our approach is extensively validated on a large clinically collected carotid US video dataset, demonstrating state-of-the-art performance compared with strong competitors.