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Zicheng Liu

Publications and source records attributed to Zicheng Liu.

At least 109 records · Page 6Linked to original sources
arXiv2024

Advances of Deep Learning in Protein Science: A Comprehensive Survey

Protein representation learning plays a crucial role in understanding the structure and function of proteins, which are essential biomolecules involved in various biological processes. In recent years, deep learning has emerged as a powerful tool for protein modeling due to its ability to learn complex patterns and representations from large-scale protein data. This comprehensive survey aims to provide an overview of the recent advances in deep learning techniques applied to protein science. The survey begins by introducing the developments of deep learning based protein models and emphasizes the importance of protein representation learning in drug discovery, protein engineering, and function annotation. It then delves into the fundamentals of deep learning, including convolutional neural networks, recurrent neural networks, attention models, and graph neural networks in modeling protein sequences, structures, and functions, and explores how these techniques can be used to extract meaningful features and capture intricate relationships within protein data. Next, the survey presents various applications of deep learning in the field of proteins, including protein structure prediction, protein-protein interaction prediction, protein function prediction, etc. Furthermore, it highlights the challenges and limitations of these deep learning techniques and also discusses potential solutions and future directions for overcoming these challenges. This comprehensive survey provides a valuable resource for researchers and practitioners in the field of proteins who are interested in harnessing the power of deep learning techniques. By consolidating the latest advancements and discussing potential avenues for improvement, this review contributes to the ongoing progress in protein research and paves the way for future breakthroughs in the field.

q-bio.BM↗
arXiv2024

RDesign: Hierarchical Data-efficient Representation Learning for Tertiary Structure-based RNA Design

While artificial intelligence has made remarkable strides in revealing the relationship between biological macromolecules' primary sequence and tertiary structure, designing RNA sequences based on specified tertiary structures remains challenging. Though existing approaches in protein design have thoroughly explored structure-to-sequence dependencies in proteins, RNA design still confronts difficulties due to structural complexity and data scarcity. Moreover, direct transplantation of protein design methodologies into RNA design fails to achieve satisfactory outcomes although sharing similar structural components. In this study, we aim to systematically construct a data-driven RNA design pipeline. We crafted a large, well-curated benchmark dataset and designed a comprehensive structural modeling approach to represent the complex RNA tertiary structure. More importantly, we proposed a hierarchical data-efficient representation learning framework that learns structural representations through contrastive learning at both cluster-level and sample-level to fully leverage the limited data. By constraining data representations within a limited hyperspherical space, the intrinsic relationships between data points could be explicitly imposed. Moreover, we incorporated extracted secondary structures with base pairs as prior knowledge to facilitate the RNA design process. Extensive experiments demonstrate the effectiveness of our proposed method, providing a reliable baseline for future RNA design tasks. The source code and benchmark dataset are available at https://github.com/A4Bio/RDesign.

q-bio.BM↗
arXiv2024

SemiReward: A General Reward Model for Semi-supervised Learning

Semi-supervised learning (SSL) has witnessed great progress with various improvements in the self-training framework with pseudo labeling. The main challenge is how to distinguish high-quality pseudo labels against the confirmation bias. However, existing pseudo-label selection strategies are limited to pre-defined schemes or complex hand-crafted policies specially designed for classification, failing to achieve high-quality labels, fast convergence, and task versatility simultaneously. To these ends, we propose a Semi-supervised Reward framework (SemiReward) that predicts reward scores to evaluate and filter out high-quality pseudo labels, which is pluggable to mainstream SSL methods in wide task types and scenarios. To mitigate confirmation bias, SemiReward is trained online in two stages with a generator model and subsampling strategy. With classification and regression tasks on 13 standard SSL benchmarks across three modalities, extensive experiments verify that SemiReward achieves significant performance gains and faster convergence speeds upon Pseudo Label, FlexMatch, and Free/SoftMatch. Code and models are available at https://github.com/Westlake-AI/SemiReward.

cs.LG↗
arXiv2024

PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein Interaction Prediction

Compound-Protein Interaction (CPI) prediction aims to predict the pattern and strength of compound-protein interactions for rational drug discovery. Existing deep learning-based methods utilize only the single modality of protein sequences or structures and lack the co-modeling of the joint distribution of the two modalities, which may lead to significant performance drops in complex real-world scenarios due to various factors, e.g., modality missing and domain shifting. More importantly, these methods only model protein sequences and structures at a single fixed scale, neglecting more fine-grained multi-scale information, such as those embedded in key protein fragments. In this paper, we propose a novel multi-scale Protein Sequence-structure Contrasting framework for CPI prediction (PSC-CPI), which captures the dependencies between protein sequences and structures through both intra-modality and cross-modality contrasting. We further apply length-variable protein augmentation to allow contrasting to be performed at different scales, from the amino acid level to the sequence level. Finally, in order to more fairly evaluate the model generalizability, we split the test data into four settings based on whether compounds and proteins have been observed during the training stage. Extensive experiments have shown that PSC-CPI generalizes well in all four settings, particularly in the more challenging ``Unseen-Both" setting, where neither compounds nor proteins have been observed during training. Furthermore, even when encountering a situation of modality missing, i.e., inference with only single-modality protein data, PSC-CPI still exhibits comparable or even better performance than previous approaches.

q-bio.BM↗
arXiv2024

Completing Visual Objects via Bridging Generation and Segmentation

This paper presents a novel approach to object completion, with the primary goal of reconstructing a complete object from its partially visible components. Our method, named MaskComp, delineates the completion process through iterative stages of generation and segmentation. In each iteration, the object mask is provided as an additional condition to boost image generation, and, in return, the generated images can lead to a more accurate mask by fusing the segmentation of images. We demonstrate that the combination of one generation and one segmentation stage effectively functions as a mask denoiser. Through alternation between the generation and segmentation stages, the partial object mask is progressively refined, providing precise shape guidance and yielding superior object completion results. Our experiments demonstrate the superiority of MaskComp over existing approaches, e.g., ControlNet and Stable Diffusion, establishing it as an effective solution for object completion.

cs.CV↗
arXiv2024

StrokeNUWA: Tokenizing Strokes for Vector Graphic Synthesis

To leverage LLMs for visual synthesis, traditional methods convert raster image information into discrete grid tokens through specialized visual modules, while disrupting the model's ability to capture the true semantic representation of visual scenes. This paper posits that an alternative representation of images, vector graphics, can effectively surmount this limitation by enabling a more natural and semantically coherent segmentation of the image information. Thus, we introduce StrokeNUWA, a pioneering work exploring a better visual representation ''stroke tokens'' on vector graphics, which is inherently visual semantics rich, naturally compatible with LLMs, and highly compressed. Equipped with stroke tokens, StrokeNUWA can significantly surpass traditional LLM-based and optimization-based methods across various metrics in the vector graphic generation task. Besides, StrokeNUWA achieves up to a 94x speedup in inference over the speed of prior methods with an exceptional SVG code compression ratio of 6.9%.

cs.CV↗
arXiv2024

A Unified Gaussian Process for Branching and Nested Hyperparameter Optimization

Choosing appropriate hyperparameters plays a crucial role in the success of neural networks as hyper-parameters directly control the behavior and performance of the training algorithms. To obtain efficient tuning, Bayesian optimization methods based on Gaussian process (GP) models are widely used. Despite numerous applications of Bayesian optimization in deep learning, the existing methodologies are developed based on a convenient but restrictive assumption that the tuning parameters are independent of each other. However, tuning parameters with conditional dependence are common in practice. In this paper, we focus on two types of them: branching and nested parameters. Nested parameters refer to those tuning parameters that exist only within a particular setting of another tuning parameter, and a parameter within which other parameters are nested is called a branching parameter. To capture the conditional dependence between branching and nested parameters, a unified Bayesian optimization framework is proposed. The sufficient conditions are rigorously derived to guarantee the validity of the kernel function, and the asymptotic convergence of the proposed optimization framework is proven under the continuum-armed-bandit setting. Based on the new GP model, which accounts for the dependent structure among input variables through a new kernel function, higher prediction accuracy and better optimization efficiency are observed in a series of synthetic simulations and real data applications of neural networks. Sensitivity analysis is also performed to provide insights into how changes in hyperparameter values affect prediction accuracy.

stat.ML↗
arXiv2024

Masked Modeling for Self-supervised Representation Learning on Vision and Beyond

As the deep learning revolution marches on, self-supervised learning has garnered increasing attention in recent years thanks to its remarkable representation learning ability and the low dependence on labeled data. Among these varied self-supervised techniques, masked modeling has emerged as a distinctive approach that involves predicting parts of the original data that are proportionally masked during training. This paradigm enables deep models to learn robust representations and has demonstrated exceptional performance in the context of computer vision, natural language processing, and other modalities. In this survey, we present a comprehensive review of the masked modeling framework and its methodology. We elaborate on the details of techniques within masked modeling, including diverse masking strategies, recovering targets, network architectures, and more. Then, we systematically investigate its wide-ranging applications across domains. Furthermore, we also explore the commonalities and differences between masked modeling methods in different fields. Toward the end of this paper, we conclude by discussing the limitations of current techniques and point out several potential avenues for advancing masked modeling research. A paper list project with this survey is available at \url{https://github.com/Lupin1998/Awesome-MIM}.

cs.CV↗
arXiv2024

Bring Metric Functions into Diffusion Models

We introduce a Cascaded Diffusion Model (Cas-DM) that improves a Denoising Diffusion Probabilistic Model (DDPM) by effectively incorporating additional metric functions in training. Metric functions such as the LPIPS loss have been proven highly effective in consistency models derived from the score matching. However, for the diffusion counterparts, the methodology and efficacy of adding extra metric functions remain unclear. One major challenge is the mismatch between the noise predicted by a DDPM at each step and the desired clean image that the metric function works well on. To address this problem, we propose Cas-DM, a network architecture that cascades two network modules to effectively apply metric functions to the diffusion model training. The first module, similar to a standard DDPM, learns to predict the added noise and is unaffected by the metric function. The second cascaded module learns to predict the clean image, thereby facilitating the metric function computation. Experiment results show that the proposed diffusion model backbone enables the effective use of the LPIPS loss, leading to state-of-the-art image quality (FID, sFID, IS) on various established benchmarks.

cs.CV↗
arXiv2023

MM-Narrator: Narrating Long-form Videos with Multimodal In-Context Learning

We present MM-Narrator, a novel system leveraging GPT-4 with multimodal in-context learning for the generation of audio descriptions (AD). Unlike previous methods that primarily focused on downstream fine-tuning with short video clips, MM-Narrator excels in generating precise audio descriptions for videos of extensive lengths, even beyond hours, in an autoregressive manner. This capability is made possible by the proposed memory-augmented generation process, which effectively utilizes both the short-term textual context and long-term visual memory through an efficient register-and-recall mechanism. These contextual memories compile pertinent past information, including storylines and character identities, ensuring an accurate tracking and depicting of story-coherent and character-centric audio descriptions. Maintaining the training-free design of MM-Narrator, we further propose a complexity-based demonstration selection strategy to largely enhance its multi-step reasoning capability via few-shot multimodal in-context learning (MM-ICL). Experimental results on MAD-eval dataset demonstrate that MM-Narrator consistently outperforms both the existing fine-tuning-based approaches and LLM-based approaches in most scenarios, as measured by standard evaluation metrics. Additionally, we introduce the first segment-based evaluator for recurrent text generation. Empowered by GPT-4, this evaluator comprehensively reasons and marks AD generation performance in various extendable dimensions.

cs.CV↗
arXiv2023

GPT-4V in Wonderland: Large Multimodal Models for Zero-Shot Smartphone GUI Navigation

We present MM-Navigator, a GPT-4V-based agent for the smartphone graphical user interface (GUI) navigation task. MM-Navigator can interact with a smartphone screen as human users, and determine subsequent actions to fulfill given instructions. Our findings demonstrate that large multimodal models (LMMs), specifically GPT-4V, excel in zero-shot GUI navigation through its advanced screen interpretation, action reasoning, and precise action localization capabilities. We first benchmark MM-Navigator on our collected iOS screen dataset. According to human assessments, the system exhibited a 91\% accuracy rate in generating reasonable action descriptions and a 75\% accuracy rate in executing the correct actions for single-step instructions on iOS. Additionally, we evaluate the model on a subset of an Android screen navigation dataset, where the model outperforms previous GUI navigators in a zero-shot fashion. Our benchmark and detailed analyses aim to lay a robust groundwork for future research into the GUI navigation task. The project page is at https://github.com/zzxslp/MM-Navigator.

cs.CV↗
arXiv2023

OpenLEAF: Open-Domain Interleaved Image-Text Generation and Evaluation

This work investigates a challenging task named open-domain interleaved image-text generation, which generates interleaved texts and images following an input query. We propose a new interleaved generation framework based on prompting large-language models (LLMs) and pre-trained text-to-image (T2I) models, namely OpenLEAF. In OpenLEAF, the LLM generates textual descriptions, coordinates T2I models, creates visual prompts for generating images, and incorporates global contexts into the T2I models. This global context improves the entity and style consistencies of images in the interleaved generation. For model assessment, we first propose to use large multi-modal models (LMMs) to evaluate the entity and style consistencies of open-domain interleaved image-text sequences. According to the LMM evaluation on our constructed evaluation set, the proposed interleaved generation framework can generate high-quality image-text content for various domains and applications, such as how-to question answering, storytelling, graphical story rewriting, and webpage/poster generation tasks. Moreover, we validate the effectiveness of the proposed LMM evaluation technique with human assessment. We hope our proposed framework, benchmark, and LMM evaluation could help establish the intriguing interleaved image-text generation task.

cs.CV↗
arXiv2023

MM-VID: Advancing Video Understanding with GPT-4V(ision)

We present MM-VID, an integrated system that harnesses the capabilities of GPT-4V, combined with specialized tools in vision, audio, and speech, to facilitate advanced video understanding. MM-VID is designed to address the challenges posed by long-form videos and intricate tasks such as reasoning within hour-long content and grasping storylines spanning multiple episodes. MM-VID uses a video-to-script generation with GPT-4V to transcribe multimodal elements into a long textual script. The generated script details character movements, actions, expressions, and dialogues, paving the way for large language models (LLMs) to achieve video understanding. This enables advanced capabilities, including audio description, character identification, and multimodal high-level comprehension. Experimental results demonstrate the effectiveness of MM-VID in handling distinct video genres with various video lengths. Additionally, we showcase its potential when applied to interactive environments, such as video games and graphic user interfaces.

cs.CV↗
arXiv2023

Harnessing Hard Mixed Samples with Decoupled Regularizer

Mixup is an efficient data augmentation approach that improves the generalization of neural networks by smoothing the decision boundary with mixed data. Recently, dynamic mixup methods have improved previous static policies effectively (e.g., linear interpolation) by maximizing target-related salient regions in mixed samples, but excessive additional time costs are not acceptable. These additional computational overheads mainly come from optimizing the mixed samples according to the mixed labels. However, we found that the extra optimizing step may be redundant because label-mismatched mixed samples are informative hard mixed samples for deep models to localize discriminative features. In this paper, we thus are not trying to propose a more complicated dynamic mixup policy but rather an efficient mixup objective function with a decoupled regularizer named Decoupled Mixup (DM). The primary effect is that DM can adaptively utilize those hard mixed samples to mine discriminative features without losing the original smoothness of mixup. As a result, DM enables static mixup methods to achieve comparable or even exceed the performance of dynamic methods without any extra computation. This also leads to an interesting objective design problem for mixup training that we need to focus on both smoothing the decision boundaries and identifying discriminative features. Extensive experiments on supervised and semi-supervised learning benchmarks across seven datasets validate the effectiveness of DM as a plug-and-play module. Source code and models are available at https://github.com/Westlake-AI/openmixup

cs.LG↗
arXiv2023

OpenSTL: A Comprehensive Benchmark of Spatio-Temporal Predictive Learning

Spatio-temporal predictive learning is a learning paradigm that enables models to learn spatial and temporal patterns by predicting future frames from given past frames in an unsupervised manner. Despite remarkable progress in recent years, a lack of systematic understanding persists due to the diverse settings, complex implementation, and difficult reproducibility. Without standardization, comparisons can be unfair and insights inconclusive. To address this dilemma, we propose OpenSTL, a comprehensive benchmark for spatio-temporal predictive learning that categorizes prevalent approaches into recurrent-based and recurrent-free models. OpenSTL provides a modular and extensible framework implementing various state-of-the-art methods. We conduct standard evaluations on datasets across various domains, including synthetic moving object trajectory, human motion, driving scenes, traffic flow and weather forecasting. Based on our observations, we provide a detailed analysis of how model architecture and dataset properties affect spatio-temporal predictive learning performance. Surprisingly, we find that recurrent-free models achieve a good balance between efficiency and performance than recurrent models. Thus, we further extend the common MetaFormers to boost recurrent-free spatial-temporal predictive learning. We open-source the code and models at https://github.com/chengtan9907/OpenSTL.

cs.CV↗
arXiv2023

Image as First-Order Norm+Linear Autoregression: Unveiling Mathematical Invariance

This paper introduces a novel mathematical property applicable to diverse images, referred to as FINOLA (First-Order Norm+Linear Autoregressive). FINOLA represents each image in the latent space as a first-order autoregressive process, in which each regression step simply applies a shared linear model on the normalized value of its immediate neighbor. This intriguing property reveals a mathematical invariance that transcends individual images. Expanding from image grids to continuous coordinates, we unveil the presence of two underlying partial differential equations. We validate the FINOLA property from two distinct angles: image reconstruction and self-supervised learning. Firstly, we demonstrate the ability of FINOLA to auto-regress up to a 256x256 feature map (the same resolution to the image) from a single vector placed at the center, successfully reconstructing the original image by only using three 3x3 convolution layers as decoder. Secondly, we leverage FINOLA for self-supervised learning by employing a simple masked prediction approach. Encoding a single unmasked quadrant block, we autoregressively predict the surrounding masked region. Remarkably, this pre-trained representation proves highly effective in image classification and object detection tasks, even when integrated into lightweight networks, all without the need for extensive fine-tuning. The code will be made publicly available.

cs.CV↗
arXiv2023

The Dawn of LMMs: Preliminary Explorations with GPT-4V(ision)

Large multimodal models (LMMs) extend large language models (LLMs) with multi-sensory skills, such as visual understanding, to achieve stronger generic intelligence. In this paper, we analyze the latest model, GPT-4V(ision), to deepen the understanding of LMMs. The analysis focuses on the intriguing tasks that GPT-4V can perform, containing test samples to probe the quality and genericity of GPT-4V's capabilities, its supported inputs and working modes, and the effective ways to prompt the model. In our approach to exploring GPT-4V, we curate and organize a collection of carefully designed qualitative samples spanning a variety of domains and tasks. Observations from these samples demonstrate that GPT-4V's unprecedented ability in processing arbitrarily interleaved multimodal inputs and the genericity of its capabilities together make GPT-4V a powerful multimodal generalist system. Furthermore, GPT-4V's unique capability of understanding visual markers drawn on input images can give rise to new human-computer interaction methods such as visual referring prompting. We conclude the report with in-depth discussions on the emerging application scenarios and the future research directions for GPT-4V-based systems. We hope that this preliminary exploration will inspire future research on the next-generation multimodal task formulation, new ways to exploit and enhance LMMs to solve real-world problems, and gaining better understanding of multimodal foundation models. Finally, we acknowledge that the model under our study is solely the product of OpenAI's innovative work, and they should be fully credited for its development. Please see the GPT-4V contributions paper for the authorship and credit attribution: https://cdn.openai.com/contributions/gpt-4v.pdf

cs.CV↗
arXiv2023

Equivariant Similarity for Vision-Language Foundation Models

This study explores the concept of equivariance in vision-language foundation models (VLMs), focusing specifically on the multimodal similarity function that is not only the major training objective but also the core delivery to support downstream tasks. Unlike the existing image-text similarity objective which only categorizes matched pairs as similar and unmatched pairs as dissimilar, equivariance also requires similarity to vary faithfully according to the semantic changes. This allows VLMs to generalize better to nuanced and unseen multimodal compositions. However, modeling equivariance is challenging as the ground truth of semantic change is difficult to collect. For example, given an image-text pair about a dog, it is unclear to what extent the similarity changes when the pixel is changed from dog to cat? To this end, we propose EqSim, a regularization loss that can be efficiently calculated from any two matched training pairs and easily pluggable into existing image-text retrieval fine-tuning. Meanwhile, to further diagnose the equivariance of VLMs, we present a new challenging benchmark EqBen. Compared to the existing evaluation sets, EqBen is the first to focus on "visual-minimal change". Extensive experiments show the lack of equivariance in current VLMs and validate the effectiveness of EqSim. Code is available at https://github.com/Wangt-CN/EqBen.

cs.CV↗