UniGEM: A Unified Approach to Generation and Property Prediction for Molecules

Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can learn meaningful data representations that enhance predictive tasks, we explore the potential for developing a unified generative model in the molecular domain that effectively addresses both molecular generation and property prediction tasks. However, the integration of these tasks is challenging due to inherent inconsistencies, making simple multi-task learning ineffective. To address this, we propose UniGEM, the first unified model to successfully integrate molecular generation and property prediction, delivering superior performance in both tasks. Our key innovation lies in a novel two-phase generative process, where predictive tasks are activated in the later stages, after the molecular scaffold is formed. We further enhance task balance through innovative training strategies. Rigorous theoretical analysis and comprehensive experiments demonstrate our significant improvements in both tasks. The principles behind UniGEM hold promise for broader applications, including natural language processing and computer vision.

Adaptive high-precision sound source localization at low frequencies based on convolutional neural network

Sound source localization (SSL) technology plays a crucial role in various application areas such as fault diagnosis, speech separation, and vibration noise reduction. Although beamforming algorithms are widely used in SSL, their resolution at low frequencies is limited. In recent years, deep learning-based SSL methods have significantly improved their accuracy by employing large microphone arrays and training case specific neural networks, however, this could lead to narrow applicability. To address these issues, this paper proposes a convolutional neural network-based method for high-precision SSL, which is adaptive in the lower frequency range under 1kHz with varying numbers of sound sources and microphone array-to-scanning grid distances. It takes the pressure distribution on a relatively small microphone array as input to the neural network, and employs customized training labels and loss function to train the model. Prediction accuracy, adaptability and robustness of the trained model under certain signal-to-noise ratio (SNR) are evaluated using randomly generated test datasets, and compared with classical beamforming algorithms, CLEAN-SC and DAMAS. Results of both planar and spatial sound source distributions show that the proposed neural network model significantly improves low-frequency localization accuracy, demonstrating its effectiveness and potential in SSL.

UWF-RI2FA: Generating Multi-frame Ultrawide-field Fluorescein Angiography from Ultrawide-field Retinal Imaging Improves Diabetic Retinopathy Stratification

Ultrawide-field fluorescein angiography (UWF-FA) facilitates diabetic retinopathy (DR) detection by providing a clear visualization of peripheral retinal lesions. However, the intravenous dye injection with potential risks hamper its application. We aim to acquire dye-free UWF-FA images from noninvasive UWF retinal imaging (UWF-RI) using generative artificial intelligence (GenAI) and evaluate its effectiveness in DR screening. A total of 18,321 UWF-FA images of different phases were registered with corresponding UWF-RI images and fed into a generative adversarial networks (GAN)-based model for training. The quality of generated UWF-FA images was evaluated through quantitative metrics and human evaluation. The DeepDRiD dataset was used to externally assess the contribution of generated UWF-FA images to DR classification, using area under the receiver operating characteristic curve (AUROC) as outcome metrics. The generated early, mid, and late phase UWF-FA images achieved high authenticity, with multi-scale similarity scores ranging from 0.70 to 0.91 and qualitative visual scores ranging from 1.64 to 1.98 (1=real UWF-FA quality). In fifty randomly selected images, 56% to 76% of the generated images were difficult to distinguish from real images in the Turing test. Moreover, adding these generated UWF-FA images for DR classification significantly increased the AUROC from 0.869 to 0.904 compared to the baseline model using UWF-RI images (P < .001). The model successfully generates realistic multi-frame UWF-FA images for enhancing DR stratification without intravenous dye injection.

Convert and Speak: Zero-shot Accent Conversion with Minimum Supervision

Low resource of parallel data is the key challenge of accent conversion(AC) problem in which both the pronunciation units and prosody pattern need to be converted. We propose a two-stage generative framework "convert-and-speak" in which the conversion is only operated on the semantic token level and the speech is synthesized conditioned on the converted semantic token with a speech generative model in target accent domain. The decoupling design enables the "speaking" module to use massive amount of target accent speech and relieves the parallel data required for the "conversion" module. Conversion with the bridge of semantic token also relieves the requirement for the data with text transcriptions and unlocks the usage of language pre-training technology to further efficiently reduce the need of parallel accent speech data. To reduce the complexity and latency of "speaking", a single-stage AR generative model is designed to achieve good quality as well as lower computation cost. Experiments on Indian-English to general American-English conversion show that the proposed framework achieves state-of-the-art performance in accent similarity, speech quality, and speaker maintenance with only 15 minutes of weakly parallel data which is not constrained to the same speaker. Extensive experimentation with diverse accent types suggests that this framework possesses a high degree of adaptability, making it readily scalable to accommodate other accents with low-resource data. Audio samples are available at https://www.microsoft.com/en-us/research/project/convert-and-speak-zero-shot-accent-conversion-with-minimumsupervision/.

Generating Multi-frame Ultrawide-field Fluorescein Angiography from Ultrawide-field Color Imaging Improves Diabetic Retinopathy Stratification

Ultrawide-field fluorescein angiography (UWF-FA) facilitates diabetic retinopathy (DR) detection by providing a clear visualization of peripheral retinal lesions. However, the intravenous dye injection with potential risks hamper its application. We aim to acquire dye-free UWF-FA images from noninvasive UWF color fundus (UWF-CF) images using generative artificial intelligence (GenAI) and evaluate its effectiveness in DR screening. A total of 18,321 UWF-FA images of different phases were registered with corresponding UWF-CF images and fed into a generative adversarial networks (GAN)-based model for training. The quality of generated UWF-FA images was evaluated through quantitative metrics and human evaluation. The DeepDRiD dataset was used to externally assess the contribution of generated UWF-FA images to DR classification, using area under the receiver operating characteristic curve (AUROC) as outcome metrics. The generated early, mid, and late phase UWF-FA images achieved high authenticity, with multi-scale similarity scores ranging from 0.70 to 0.91 and qualitative visual scores ranging from 1.64 to 1.98 (1=real UWF-FA quality). In fifty randomly selected images, 56% to 76% of the generated images were difficult to distinguish from real images in the Turing test. Moreover, adding these generated UWF-FA images for DR classification significantly increased the AUROC from 0.869 to 0.904 compared to the baseline model using UWF-CF images (P < .001). The model successfully generates realistic multi-frame UWF-FA images without intravenous dye injection. The generated UWF-FA enhanced DR stratification.

A General Theory for Compositional Generalization

Compositional Generalization (CG) embodies the ability to comprehend novel combinations of familiar concepts, representing a significant cognitive leap in human intellectual advancement. Despite its critical importance, the deep neural network (DNN) faces challenges in addressing the compositional generalization problem, prompting considerable research interest. However, existing theories often rely on task-specific assumptions, constraining the comprehensive understanding of CG. This study aims to explore compositional generalization from a task-agnostic perspective, offering a complementary viewpoint to task-specific analyses. The primary challenge is to define CG without overly restricting its scope, a feat achieved by identifying its fundamental characteristics and basing the definition on them. Using this definition, we seek to answer the question "what does the ultimate solution to CG look like?" through the following theoretical findings: 1) the first No Free Lunch theorem in CG, indicating the absence of general solutions; 2) a novel generalization bound applicable to any CG problem, specifying the conditions for an effective CG solution; and 3) the introduction of the generative effect to enhance understanding of CG problems and their solutions. This paper's significance lies in providing a general theory for CG problems, which, when combined with prior theorems under task-specific scenarios, can lead to a comprehensive understanding of CG.

Text Grouping Adapter: Adapting Pre-trained Text Detector for Layout Analysis

Significant progress has been made in scene text detection models since the rise of deep learning, but scene text layout analysis, which aims to group detected text instances as paragraphs, has not kept pace. Previous works either treated text detection and grouping using separate models, or train a model from scratch while using a unified one. All of them have not yet made full use of the already well-trained text detectors and easily obtainable detection datasets. In this paper, we present Text Grouping Adapter (TGA), a module that can enable the utilization of various pre-trained text detectors to learn layout analysis, allowing us to adopt a well-trained text detector right off the shelf or just fine-tune it efficiently. Designed to be compatible with various text detector architectures, TGA takes detected text regions and image features as universal inputs to assemble text instance features. To capture broader contextual information for layout analysis, we propose to predict text group masks from text instance features by one-to-many assignment. Our comprehensive experiments demonstrate that, even with frozen pre-trained models, incorporating our TGA into various pre-trained text detectors and text spotters can achieve superior layout analysis performance, simultaneously inheriting generalized text detection ability from pre-training. In the case of full parameter fine-tuning, we can further improve layout analysis performance.

Uncertainty-Aware Deep Video Compression with Ensembles

Deep learning-based video compression is a challenging task, and many previous state-of-the-art learning-based video codecs use optical flows to exploit the temporal correlation between successive frames and then compress the residual error. Although these two-stage models are end-to-end optimized, the epistemic uncertainty in the motion estimation and the aleatoric uncertainty from the quantization operation lead to errors in the intermediate representations and introduce artifacts in the reconstructed frames. This inherent flaw limits the potential for higher bit rate savings. To address this issue, we propose an uncertainty-aware video compression model that can effectively capture the predictive uncertainty with deep ensembles. Additionally, we introduce an ensemble-aware loss to encourage the diversity among ensemble members and investigate the benefits of incorporating adversarial training in the video compression task. Experimental results on 1080p sequences show that our model can effectively save bits by more than 20% compared to DVC Pro.

RelationVLM: Making Large Vision-Language Models Understand Visual Relations

The development of Large Vision-Language Models (LVLMs) is striving to catch up with the success of Large Language Models (LLMs), yet it faces more challenges to be resolved. Very recent works enable LVLMs to localize object-level visual contents and ground text to them. Nonetheless, current LVLMs still struggle to precisely understand visual relations due to the lack of relevant data. In this work, we present RelationVLM, a large vision-language model capable of comprehending various levels and types of relations whether across multiple images or within a video. Specifically, we devise a multi-stage relation-aware training scheme and a series of corresponding data configuration strategies to bestow RelationVLM with the capabilities of understanding semantic relations, temporal associations and geometric transforms. Extensive case studies and quantitative evaluations show RelationVLM has strong capability in understanding such relations and emerges impressive in-context capability of reasoning from few-shot examples by comparison. This work fosters the advancements of LVLMs by enabling them to support a wider range of downstream applications toward artificial general intelligence.

Neural Video Compression with Feature Modulation

The emerging conditional coding-based neural video codec (NVC) shows superiority over commonly-used residual coding-based codec and the latest NVC already claims to outperform the best traditional codec. However, there still exist critical problems blocking the practicality of NVC. In this paper, we propose a powerful conditional coding-based NVC that solves two critical problems via feature modulation. The first is how to support a wide quality range in a single model. Previous NVC with this capability only supports about 3.8 dB PSNR range on average. To tackle this limitation, we modulate the latent feature of the current frame via the learnable quantization scaler. During the training, we specially design the uniform quantization parameter sampling mechanism to improve the harmonization of encoding and quantization. This results in a better learning of the quantization scaler and helps our NVC support about 11.4 dB PSNR range. The second is how to make NVC still work under a long prediction chain. We expose that the previous SOTA NVC has an obvious quality degradation problem when using a large intra-period setting. To this end, we propose modulating the temporal feature with a periodically refreshing mechanism to boost the quality. %Besides solving the above two problems, we also design a single model that can support both RGB and YUV colorspaces. Notably, under single intra-frame setting, our codec can achieve 29.7\% bitrate saving over previous SOTA NVC with 16\% MACs reduction. Our codec serves as a notable landmark in the journey of NVC evolution. The codes are at https://github.com/microsoft/DCVC.