AdaNovo: Adaptive \emph{De Novo} Peptide Sequencing with Conditional Mutual Information

Tandem mass spectrometry has played a pivotal role in advancing proteomics, enabling the analysis of protein composition in biological samples. Despite the development of various deep learning methods for identifying amino acid sequences (peptides) responsible for observed spectra, challenges persist in \emph{de novo} peptide sequencing. Firstly, prior methods struggle to identify amino acids with post-translational modifications (PTMs) due to their lower frequency in training data compared to canonical amino acids, further resulting in decreased peptide-level identification precision. Secondly, diverse types of noise and missing peaks in mass spectra reduce the reliability of training data (peptide-spectrum matches, PSMs). To address these challenges, we propose AdaNovo, a novel framework that calculates conditional mutual information (CMI) between the spectrum and each amino acid/peptide, using CMI for adaptive model training. Extensive experiments demonstrate AdaNovo's state-of-the-art performance on a 9-species benchmark, where the peptides in the training set are almost completely disjoint from the peptides of the test sets. Moreover, AdaNovo excels in identifying amino acids with PTMs and exhibits robustness against data noise. The supplementary materials contain the official code.

A Graph is Worth $K$ Words: Euclideanizing Graph using Pure Transformer

Can we model non-Euclidean graphs as pure language or even Euclidean vectors while retaining their inherent information? The non-Euclidean property have posed a long term challenge in graph modeling. Despite recent GNN and Graphformer efforts encoding graphs as Euclidean vectors, recovering original graph from the vectors remains a challenge. We introduce GraphsGPT, featuring a Graph2Seq encoder that transforms non-Euclidean graphs into learnable graph words in a Euclidean space, along with a GraphGPT decoder that reconstructs the original graph from graph words to ensure information equivalence. We pretrain GraphsGPT on 100M molecules and yield some interesting findings: (1) Pretrained Graph2Seq excels in graph representation learning, achieving state-of-the-art results on 8/9 graph classification and regression tasks. (2) Pretrained GraphGPT serves as a strong graph generator, demonstrated by its ability to perform both unconditional and conditional graph generation. (3) Graph2Seq+GraphGPT enables effective graph mixup in the Euclidean space, overcoming previously known non-Euclidean challenge. (4) Our proposed novel edge-centric GPT pretraining task is effective in graph fields, underscoring its success in both representation and generation.

Online Differentiable Clustering for Intent Learning in Recommendation

Mining users' intents plays a crucial role in sequential recommendation. The recent approach, ICLRec, was introduced to extract underlying users' intents using contrastive learning and clustering. While it has shown effectiveness, the existing method suffers from complex and cumbersome alternating optimization, leading to two main issues. Firstly, the separation of representation learning and clustering optimization within a generalized expectation maximization (EM) framework often results in sub-optimal performance. Secondly, performing clustering on the entire dataset hampers scalability for large-scale industry data. To address these challenges, we propose a novel intent learning method called \underline{ODCRec}, which integrates representation learning into an \underline{O}nline \underline{D}ifferentiable \underline{C}lustering framework for \underline{Rec}ommendation. Specifically, we encode users' behavior sequences and initialize the cluster centers as differentiable network parameters. Additionally, we design a clustering loss that guides the networks to differentiate between different cluster centers and pull similar samples towards their respective cluster centers. This allows simultaneous optimization of recommendation and clustering using mini-batch data. Moreover, we leverage the learned cluster centers as self-supervision signals for representation learning, resulting in further enhancement of recommendation performance. Extensive experiments conducted on open benchmarks and industry data validate the superiority, effectiveness, and efficiency of our proposed ODCRec method. Code is available at: https://github.com/yueliu1999/ELCRec.

Deep Manifold Graph Auto-Encoder for Attributed Graph Embedding

Representing graph data in a low-dimensional space for subsequent tasks is the purpose of attributed graph embedding. Most existing neural network approaches learn latent representations by minimizing reconstruction errors. Rare work considers the data distribution and the topological structure of latent codes simultaneously, which often results in inferior embeddings in real-world graph data. This paper proposes a novel Deep Manifold (Variational) Graph Auto-Encoder (DMVGAE/DMGAE) method for attributed graph data to improve the stability and quality of learned representations to tackle the crowding problem. The node-to-node geodesic similarity is preserved between the original and latent space under a pre-defined distribution. The proposed method surpasses state-of-the-art baseline algorithms by a significant margin on different downstream tasks across popular datasets, which validates our solutions. We promise to release the code after acceptance.

End-to-end Learnable Clustering for Intent Learning in Recommendation

Mining users' intents plays a crucial role in sequential recommendation. The recent approach, ICLRec, was introduced to extract underlying users' intents using contrastive learning and clustering. While it has shown effectiveness, the existing method suffers from complex and cumbersome alternating optimization, leading to two main issues. Firstly, the separation of representation learning and clustering optimization within a generalized expectation maximization (EM) framework often results in sub-optimal performance. Secondly, performing clustering on the entire dataset hampers scalability for large-scale industry data. To address these challenges, we propose a novel intent learning method called \underline{ELCRec}, which integrates representation learning into an \underline{E}nd-to-end \underline{L}earnable \underline{C}lustering framework for \underline{Rec}ommendation. Specifically, we encode users' behavior sequences and initialize the cluster centers as learnable network parameters. Additionally, we design a clustering loss that guides the networks to differentiate between different cluster centers and pull similar samples towards their respective cluster centers. This allows simultaneous optimization of recommendation and clustering using mini-batch data. Moreover, we leverage the learned cluster centers as self-supervision signals for representation learning, resulting in further enhancement of recommendation performance. Extensive experiments conducted on open benchmarks and industry data validate the superiority, effectiveness, and efficiency of our proposed ELCRec method. Code is available at: https://github.com/yueliu1999/ELCRec.

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}.

Graph-level Protein Representation Learning by Structure Knowledge Refinement

This paper focuses on learning representation on the whole graph level in an unsupervised manner. Learning graph-level representation plays an important role in a variety of real-world issues such as molecule property prediction, protein structure feature extraction, and social network analysis. The mainstream method is utilizing contrastive learning to facilitate graph feature extraction, known as Graph Contrastive Learning (GCL). GCL, although effective, suffers from some complications in contrastive learning, such as the effect of false negative pairs. Moreover, augmentation strategies in GCL are weakly adaptive to diverse graph datasets. Motivated by these problems, we propose a novel framework called Structure Knowledge Refinement (SKR) which uses data structure to determine the probability of whether a pair is positive or negative. Meanwhile, we propose an augmentation strategy that naturally preserves the semantic meaning of the original data and is compatible with our SKR framework. Furthermore, we illustrate the effectiveness of our SKR framework through intuition and experiments. The experimental results on the tasks of graph-level classification demonstrate that our SKR framework is superior to most state-of-the-art baselines.

MMDesign: Multi-Modality Transfer Learning for Generative Protein Design

Protein design involves generating protein sequences based on their corresponding protein backbones. While deep generative models show promise for learning protein design directly from data, the lack of publicly available structure-sequence pairings limits their generalization capabilities. Previous efforts of generative protein design have focused on architectural improvements and pseudo-data augmentation to overcome this bottleneck. To further address this challenge, we propose a novel protein design paradigm called MMDesign, which leverages multi-modality transfer learning. To our knowledge, MMDesign is the first framework that combines a pretrained structural module with a pretrained contextual module, using an auto-encoder (AE) based language model to incorporate prior semantic knowledge of protein sequences. We also introduce a cross-layer cross-modal alignment algorithm to enable the structural module to learn long-term temporal information and ensure consistency between structural and contextual modalities. Experimental results, only training with the small CATH dataset, demonstrate that our MMDesign framework consistently outperforms other baselines on various public test sets. To further assess the biological plausibility of the generated protein sequences and data distribution, we present systematic quantitative analysis techniques that provide interpretability and reveal more about the laws of protein design.

Enabling On-Device Large Language Model Personalization with Self-Supervised Data Selection and Synthesis

After a large language model (LLM) is deployed on edge devices, it is desirable for these devices to learn from user-generated conversation data to generate user-specific and personalized responses in real-time. However, user-generated data usually contains sensitive and private information, and uploading such data to the cloud for annotation is not preferred if not prohibited. While it is possible to obtain annotation locally by directly asking users to provide preferred responses, such annotations have to be sparse to not affect user experience. In addition, the storage of edge devices is usually too limited to enable large-scale fine-tuning with full user-generated data. It remains an open question how to enable on-device LLM personalization, considering sparse annotation and limited on-device storage. In this paper, we propose a novel framework to select and store the most representative data online in a self-supervised way. Such data has a small memory footprint and allows infrequent requests of user annotations for further fine-tuning. To enhance fine-tuning quality, multiple semantically similar pairs of question texts and expected responses are generated using the LLM. Our experiments show that the proposed framework achieves the best user-specific content-generating capability (accuracy) and fine-tuning speed (performance) compared with vanilla baselines. To the best of our knowledge, this is the very first on-device LLM personalization framework.