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Stan Z. Li

Publications and source records attributed to Stan Z. Li.

At least 145 records · Page 8Linked to original sources
arXiv2023

Extracting Low-/High- Frequency Knowledge from Graph Neural Networks and Injecting it into MLPs: An Effective GNN-to-MLP Distillation Framework

Recent years have witnessed the great success of Graph Neural Networks (GNNs) in handling graph-related tasks. However, MLPs remain the primary workhorse for practical industrial applications due to their desirable inference efficiency and scalability. To reduce their gaps, one can directly distill knowledge from a well-designed teacher GNN to a student MLP, which is termed as GNN-to-MLP distillation. However, the process of distillation usually entails a loss of information, and ``which knowledge patterns of GNNs are more likely to be left and distilled into MLPs?" becomes an important question. In this paper, we first factorize the knowledge learned by GNNs into low- and high-frequency components in the spectral domain and then derive their correspondence in the spatial domain. Furthermore, we identified a potential information drowning problem for existing GNN-to-MLP distillation, i.e., the high-frequency knowledge of the pre-trained GNNs may be overwhelmed by the low-frequency knowledge during distillation; we have described in detail what it represents, how it arises, what impact it has, and how to deal with it. In this paper, we propose an efficient Full-Frequency GNN-to-MLP (FF-G2M) distillation framework, which extracts both low-frequency and high-frequency knowledge from GNNs and injects it into MLPs. Extensive experiments show that FF-G2M improves over the vanilla MLPs by 12.6% and outperforms its corresponding teacher GNNs by 2.6% averaged over six graph datasets and three common GNN architectures.

cs.LG↗
arXiv2023

Knowledge-Design: Pushing the Limit of Protein Design via Knowledge Refinement

Recent studies have shown competitive performance in protein design that aims to find the amino acid sequence folding into the desired structure. However, most of them disregard the importance of predictive confidence, fail to cover the vast protein space, and do not incorporate common protein knowledge. After witnessing the great success of pretrained models on diverse protein-related tasks and the fact that recovery is highly correlated with confidence, we wonder whether this knowledge can push the limits of protein design further. As a solution, we propose a knowledge-aware module that refines low-quality residues. We also introduce a memory-retrieval mechanism to save more than 50\% of the training time. We extensively evaluate our proposed method on the CATH, TS50, and TS500 datasets and our results show that our Knowledge-Design method outperforms the previous PiFold method by approximately 9\% on the CATH dataset. Specifically, Knowledge-Design is the first method that achieves 60+\% recovery on CATH, TS50 and TS500 benchmarks. We also provide additional analysis to demonstrate the effectiveness of our proposed method. The code will be publicly available.

q-bio.BM↗
arXiv2023

Boosting Discriminative Visual Representation Learning with Scenario-Agnostic Mixup

Mixup is a well-known data-dependent augmentation technique for DNNs, consisting of two sub-tasks: mixup generation and classification. However, the recent dominant online training method confines mixup to supervised learning (SL), and the objective of the generation sub-task is limited to selected sample pairs instead of the whole data manifold, which might cause trivial solutions. To overcome such limitations, we comprehensively study the objective of mixup generation and propose \textbf{S}cenario-\textbf{A}gnostic \textbf{Mix}up (SAMix) for both SL and Self-supervised Learning (SSL) scenarios. Specifically, we hypothesize and verify the objective function of mixup generation as optimizing local smoothness between two mixed classes subject to global discrimination from other classes. Accordingly, we propose $η$-balanced mixup loss for complementary learning of the two sub-objectives. Meanwhile, a label-free generation sub-network is designed, which effectively provides non-trivial mixup samples and improves transferable abilities. Moreover, to reduce the computational cost of online training, we further introduce a pre-trained version, SAMix$^\mathcal{P}$, achieving more favorable efficiency and generalizability. Extensive experiments on nine SL and SSL benchmarks demonstrate the consistent superiority and versatility of SAMix compared with existing methods.

cs.CV↗
arXiv2023

MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Motif Editing

Is there a unified framework for graph-based retrosynthesis prediction? Through analysis of full-, semi-, and non-template retrosynthesis methods, we discovered that they strive to strike an optimal balance between combinability and consistency: \textit{Should atoms be combined as motifs to simplify the molecular editing process, or should motifs be broken down into atoms to reduce the vocabulary and improve predictive consistency?} Recent works have studied several specific cases, while none of them explores different combinability-consistency trade-offs. Therefore, we propose MotifRetro, a dynamic motif editing framework for retrosynthesis prediction that can explore the entire trade-off space and unify graph-based models. MotifRetro comprises two components: RetroBPE, which controls the combinability-consistency trade-off, and a motif editing model, where we introduce a novel LG-EGAT module to dynamiclly add motifs to the molecule. We conduct extensive experiments on USPTO-50K to explore how the trade-off affects the model performance and finally achieve state-of-the-art performance.

q-bio.BM↗
arXiv2023

MVP-Human Dataset for 3D Human Avatar Reconstruction from Unconstrained Frames

In this paper, we consider a novel problem of reconstructing a 3D human avatar from multiple unconstrained frames, independent of assumptions on camera calibration, capture space, and constrained actions. The problem should be addressed by a framework that takes multiple unconstrained images as inputs, and generates a shape-with-skinning avatar in the canonical space, finished in one feed-forward pass. To this end, we present 3D Avatar Reconstruction in the wild (ARwild), which first reconstructs the implicit skinning fields in a multi-level manner, by which the image features from multiple images are aligned and integrated to estimate a pixel-aligned implicit function that represents the clothed shape. To enable the training and testing of the new framework, we contribute a large-scale dataset, MVP-Human (Multi-View and multi-Pose 3D Human), which contains 400 subjects, each of which has 15 scans in different poses and 8-view images for each pose, providing 6,000 3D scans and 48,000 images in total. Overall, benefits from the specific network architecture and the diverse data, the trained model enables 3D avatar reconstruction from unconstrained frames and achieves state-of-the-art performance.

cs.CV↗
arXiv2023

FM-ViT: Flexible Modal Vision Transformers for Face Anti-Spoofing

The availability of handy multi-modal (i.e., RGB-D) sensors has brought about a surge of face anti-spoofing research. However, the current multi-modal face presentation attack detection (PAD) has two defects: (1) The framework based on multi-modal fusion requires providing modalities consistent with the training input, which seriously limits the deployment scenario. (2) The performance of ConvNet-based model on high fidelity datasets is increasingly limited. In this work, we present a pure transformer-based framework, dubbed the Flexible Modal Vision Transformer (FM-ViT), for face anti-spoofing to flexibly target any single-modal (i.e., RGB) attack scenarios with the help of available multi-modal data. Specifically, FM-ViT retains a specific branch for each modality to capture different modal information and introduces the Cross-Modal Transformer Block (CMTB), which consists of two cascaded attentions named Multi-headed Mutual-Attention (MMA) and Fusion-Attention (MFA) to guide each modal branch to mine potential features from informative patch tokens, and to learn modality-agnostic liveness features by enriching the modal information of own CLS token, respectively. Experiments demonstrate that the single model trained based on FM-ViT can not only flexibly evaluate different modal samples, but also outperforms existing single-modal frameworks by a large margin, and approaches the multi-modal frameworks introduced with smaller FLOPs and model parameters.

cs.CV↗
arXiv2023

A Systematic Survey of Chemical Pre-trained Models

Deep learning has achieved remarkable success in learning representations for molecules, which is crucial for various biochemical applications, ranging from property prediction to drug design. However, training Deep Neural Networks (DNNs) from scratch often requires abundant labeled molecules, which are expensive to acquire in the real world. To alleviate this issue, tremendous efforts have been devoted to Molecular Pre-trained Models (CPMs), where DNNs are pre-trained using large-scale unlabeled molecular databases and then fine-tuned over specific downstream tasks. Despite the prosperity, there lacks a systematic review of this fast-growing field. In this paper, we present the first survey that summarizes the current progress of CPMs. We first highlight the limitations of training molecular representation models from scratch to motivate CPM studies. Next, we systematically review recent advances on this topic from several key perspectives, including molecular descriptors, encoder architectures, pre-training strategies, and applications. We also highlight the challenges and promising avenues for future research, providing a useful resource for both machine learning and scientific communities.

cs.LG↗
arXiv2023

PiFold: Toward effective and efficient protein inverse folding

How can we design protein sequences folding into the desired structures effectively and efficiently? AI methods for structure-based protein design have attracted increasing attention in recent years; however, few methods can simultaneously improve the accuracy and efficiency due to the lack of expressive features and autoregressive sequence decoder. To address these issues, we propose PiFold, which contains a novel residue featurizer and PiGNN layers to generate protein sequences in a one-shot way with improved recovery. Experiments show that PiFold could achieve 51.66\% recovery on CATH 4.2, while the inference speed is 70 times faster than the autoregressive competitors. In addition, PiFold achieves 58.72\% and 60.42\% recovery scores on TS50 and TS500, respectively. We conduct comprehensive ablation studies to reveal the role of different types of protein features and model designs, inspiring further simplification and improvement. The PyTorch code is available at \href{https://github.com/A4Bio/PiFold}{GitHub}.

cs.AI↗
arXiv2023

Temporal Attention Unit: Towards Efficient Spatiotemporal Predictive Learning

Spatiotemporal predictive learning aims to generate future frames by learning from historical frames. In this paper, we investigate existing methods and present a general framework of spatiotemporal predictive learning, in which the spatial encoder and decoder capture intra-frame features and the middle temporal module catches inter-frame correlations. While the mainstream methods employ recurrent units to capture long-term temporal dependencies, they suffer from low computational efficiency due to their unparallelizable architectures. To parallelize the temporal module, we propose the Temporal Attention Unit (TAU), which decomposes the temporal attention into intra-frame statical attention and inter-frame dynamical attention. Moreover, while the mean squared error loss focuses on intra-frame errors, we introduce a novel differential divergence regularization to take inter-frame variations into account. Extensive experiments demonstrate that the proposed method enables the derived model to achieve competitive performance on various spatiotemporal prediction benchmarks.

cs.CV↗
arXiv2023

CVT-SLR: Contrastive Visual-Textual Transformation for Sign Language Recognition with Variational Alignment

Sign language recognition (SLR) is a weakly supervised task that annotates sign videos as textual glosses. Recent studies show that insufficient training caused by the lack of large-scale available sign datasets becomes the main bottleneck for SLR. Most SLR works thereby adopt pretrained visual modules and develop two mainstream solutions. The multi-stream architectures extend multi-cue visual features, yielding the current SOTA performances but requiring complex designs and might introduce potential noise. Alternatively, the advanced single-cue SLR frameworks using explicit cross-modal alignment between visual and textual modalities are simple and effective, potentially competitive with the multi-cue framework. In this work, we propose a novel contrastive visual-textual transformation for SLR, CVT-SLR, to fully explore the pretrained knowledge of both the visual and language modalities. Based on the single-cue cross-modal alignment framework, we propose a variational autoencoder (VAE) for pretrained contextual knowledge while introducing the complete pretrained language module. The VAE implicitly aligns visual and textual modalities while benefiting from pretrained contextual knowledge as the traditional contextual module. Meanwhile, a contrastive cross-modal alignment algorithm is designed to explicitly enhance the consistency constraints. Extensive experiments on public datasets (PHOENIX-2014 and PHOENIX-2014T) demonstrate that our proposed CVT-SLR consistently outperforms existing single-cue methods and even outperforms SOTA multi-cue methods.

cs.CV↗
arXiv2023

What Does the Gradient Tell When Attacking the Graph Structure

Recent research has revealed that Graph Neural Networks (GNNs) are susceptible to adversarial attacks targeting the graph structure. A malicious attacker can manipulate a limited number of edges, given the training labels, to impair the victim model's performance. Previous empirical studies indicate that gradient-based attackers tend to add edges rather than remove them. In this paper, we present a theoretical demonstration revealing that attackers tend to increase inter-class edges due to the message passing mechanism of GNNs, which explains some previous empirical observations. By connecting dissimilar nodes, attackers can more effectively corrupt node features, making such attacks more advantageous. However, we demonstrate that the inherent smoothness of GNN's message passing tends to blur node dissimilarity in the feature space, leading to the loss of crucial information during the forward process. To address this issue, we propose a novel surrogate model with multi-level propagation that preserves the node dissimilarity information. This model parallelizes the propagation of unaggregated raw features and multi-hop aggregated features, while introducing batch normalization to enhance the dissimilarity in node representations and counteract the smoothness resulting from topological aggregation. Our experiments show significant improvement with our approach.Furthermore, both theoretical and experimental evidence suggest that adding inter-class edges constitutes an easily observable attack pattern. We propose an innovative attack loss that balances attack effectiveness and imperceptibility, sacrificing some attack effectiveness to attain greater imperceptibility. We also provide experiments to validate the compromise performance achieved through this attack loss.

cs.LG↗
arXiv2023

Towards Reasonable Budget Allocation in Untargeted Graph Structure Attacks via Gradient Debias

It has become cognitive inertia to employ cross-entropy loss function in classification related tasks. In the untargeted attacks on graph structure, the gradients derived from the attack objective are the attacker's basis for evaluating a perturbation scheme. Previous methods use negative cross-entropy loss as the attack objective in attacking node-level classification models. However, the suitability of the cross-entropy function for constructing the untargeted attack objective has yet been discussed in previous works. This paper argues about the previous unreasonable attack objective from the perspective of budget allocation. We demonstrate theoretically and empirically that negative cross-entropy tends to produce more significant gradients from nodes with lower confidence in the labeled classes, even if the predicted classes of these nodes have been misled. To free up these inefficient attack budgets, we propose a simple attack model for untargeted attacks on graph structure based on a novel attack objective which generates unweighted gradients on graph structures that are not affected by the node confidence. By conducting experiments in gray-box poisoning attack scenarios, we demonstrate that a reasonable budget allocation can significantly improve the effectiveness of gradient-based edge perturbations without any extra hyper-parameter.

cs.LG↗
arXiv2023

Using Context-to-Vector with Graph Retrofitting to Improve Word Embeddings

Although contextualized embeddings generated from large-scale pre-trained models perform well in many tasks, traditional static embeddings (e.g., Skip-gram, Word2Vec) still play an important role in low-resource and lightweight settings due to their low computational cost, ease of deployment, and stability. In this paper, we aim to improve word embeddings by 1) incorporating more contextual information from existing pre-trained models into the Skip-gram framework, which we call Context-to-Vec; 2) proposing a post-processing retrofitting method for static embeddings independent of training by employing priori synonym knowledge and weighted vector distribution. Through extrinsic and intrinsic tasks, our methods are well proven to outperform the baselines by a large margin.

cs.CL↗
arXiv2023

SimGRACE: A Simple Framework for Graph Contrastive Learning without Data Augmentation

Graph contrastive learning (GCL) has emerged as a dominant technique for graph representation learning which maximizes the mutual information between paired graph augmentations that share the same semantics. Unfortunately, it is difficult to preserve semantics well during augmentations in view of the diverse nature of graph data. Currently, data augmentations in GCL that are designed to preserve semantics broadly fall into three unsatisfactory ways. First, the augmentations can be manually picked per dataset by trial-and-errors. Second, the augmentations can be selected via cumbersome search. Third, the augmentations can be obtained by introducing expensive domain-specific knowledge as guidance. All of these limit the efficiency and more general applicability of existing GCL methods. To circumvent these crucial issues, we propose a \underline{Sim}ple framework for \underline{GRA}ph \underline{C}ontrastive l\underline{E}arning, \textbf{SimGRACE} for brevity, which does not require data augmentations. Specifically, we take original graph as input and GNN model with its perturbed version as two encoders to obtain two correlated views for contrast. SimGRACE is inspired by the observation that graph data can preserve their semantics well during encoder perturbations while not requiring manual trial-and-errors, cumbersome search or expensive domain knowledge for augmentations selection. Also, we explain why SimGRACE can succeed. Furthermore, we devise adversarial training scheme, dubbed \textbf{AT-SimGRACE}, to enhance the robustness of graph contrastive learning and theoretically explain the reasons. Albeit simple, we show that SimGRACE can yield competitive or better performance compared with state-of-the-art methods in terms of generalizability, transferability and robustness, while enjoying unprecedented degree of flexibility and efficiency.

cs.LG↗
arXiv2023

Non-equispaced Fourier Neural Solvers for PDEs

Solving partial differential equations is difficult. Recently proposed neural resolution-invariant models, despite their effectiveness and efficiency, usually require equispaced spatial points of data. However, sampling in spatial domain is sometimes inevitably non-equispaced in real-world systems, limiting their applicability. In this paper, we propose a Non-equispaced Fourier PDE Solver (\textsc{NFS}) with adaptive interpolation on resampled equispaced points and a variant of Fourier Neural Operators as its components. Experimental results on complex PDEs demonstrate its advantages in accuracy and efficiency. Compared with the spatially-equispaced benchmark methods, it achieves superior performance with $42.85\%$ improvements on MAE, and is able to handle non-equispaced data with a tiny loss of accuracy. Besides, to our best knowledge, \textsc{NFS} is the first ML-based method with mesh invariant inference ability to successfully model turbulent flows in non-equispaced scenarios, with a minor deviation of the error on unseen spatial points.

cs.LG↗
arXiv2023

Roadmap towards Meta-being

Metaverse is a perpetual and persistent multi-user environment that merges physical reality with digital virtuality. It is widely considered to be the next revolution of the Internet. Digital humans are a critical part of Metaverse. They are driven by artificial intelligence (AI) and deployed in many applications. However, it is a complex process to construct digital humans which can be well combined with the Metaverse elements, such as immersion creation, connection construction, and economic operation. In this paper, we present the roadmap of Meta-being to construct the digital human in Metaverse. In this roadmap, we first need to model and render a digital human model for immersive display in Metaverse. Then we add a dialogue system with audio, facial expressions, and movements for this digital human. Finally, we can apply our digital human in the fields of the economy in Metaverse with the consideration of security. We also construct a digital human in Metaverse to implement our roadmap. Numerous advanced technologies and devices, such as AI, Natural Language Processing (NLP), and motion capture, are used in our implementation. This digital human can be applied to many applications, such as education and exhibition.

cs.CY↗
arXiv2023

Generative De Novo Protein Design with Global Context

The linear sequence of amino acids determines protein structure and function. Protein design, known as the inverse of protein structure prediction, aims to obtain a novel protein sequence that will fold into the defined structure. Recent works on computational protein design have studied designing sequences for the desired backbone structure with local positional information and achieved competitive performance. However, similar local environments in different backbone structures may result in different amino acids, indicating that protein structure's global context matters. Thus, we propose the Global-Context Aware generative de novo protein design method (GCA), consisting of local and global modules. While local modules focus on relationships between neighbor amino acids, global modules explicitly capture non-local contexts. Experimental results demonstrate that the proposed GCA method outperforms state-of-the-arts on de novo protein design. Our code and pretrained model will be released.

q-bio.BM↗
arXiv2023

PrefixMol: Target- and Chemistry-aware Molecule Design via Prefix Embedding

Is there a unified model for generating molecules considering different conditions, such as binding pockets and chemical properties? Although target-aware generative models have made significant advances in drug design, they do not consider chemistry conditions and cannot guarantee the desired chemical properties. Unfortunately, merging the target-aware and chemical-aware models into a unified model to meet customized requirements may lead to the problem of negative transfer. Inspired by the success of multi-task learning in the NLP area, we use prefix embeddings to provide a novel generative model that considers both the targeted pocket's circumstances and a variety of chemical properties. All conditional information is represented as learnable features, which the generative model subsequently employs as a contextual prompt. Experiments show that our model exhibits good controllability in both single and multi-conditional molecular generation. The controllability enables us to outperform previous structure-based drug design methods. More interestingly, we open up the attention mechanism and reveal coupling relationships between conditions, providing guidance for multi-conditional molecule generation.

cs.AI↗