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.

MolTC: Towards Molecular Relational Modeling In Language Models

Molecular Relational Learning (MRL), aiming to understand interactions between molecular pairs, plays a pivotal role in advancing biochemical research. Recently, the adoption of large language models (LLMs), known for their vast knowledge repositories and advanced logical inference capabilities, has emerged as a promising way for efficient and effective MRL. Despite their potential, these methods predominantly rely on the textual data, thus not fully harnessing the wealth of structural information inherent in molecular graphs. Moreover, the absence of a unified framework exacerbates the issue of information underutilization, as it hinders the sharing of interaction mechanism learned across diverse datasets. To address these challenges, this work proposes a novel LLM-based multi-modal framework for Molecular inTeraction prediction following Chain-of-Thought (CoT) theory, termed MolTC, which effectively integrate graphical information of two molecules in pair. For achieving a unified MRL, MolTC innovatively develops a dynamic parameter-sharing strategy for cross-dataset information sharing. Moreover, to train MolTC efficiently, we introduce a Multi-hierarchical CoT concept to refine its training paradigm, and conduct a comprehensive Molecular Interactive Instructions dataset for the development of biochemical LLMs involving MRL. Our experiments, conducted across various datasets involving over 4,000,000 molecular pairs, exhibit the superiority of our method over current GNN and LLM-based baselines. Code is available at https://github.com/MangoKiller/MolTC.

Deep Learning for Multivariate Time Series Imputation: A Survey

The ubiquitous missing values cause the multivariate time series data to be partially observed, destroying the integrity of time series and hindering the effective time series data analysis. Recently deep learning imputation methods have demonstrated remarkable success in elevating the quality of corrupted time series data, subsequently enhancing performance in downstream tasks. In this paper, we conduct a comprehensive survey on the recently proposed deep learning imputation methods. First, we propose a taxonomy for the reviewed methods, and then provide a structured review of these methods by highlighting their strengths and limitations. We also conduct empirical experiments to study different methods and compare their enhancement for downstream tasks. Finally, the open issues for future research on multivariate time series imputation are pointed out. All code and configurations of this work, including a regularly maintained multivariate time series imputation paper list, can be found in the GitHub repository~\url{https://github.com/WenjieDu/Awesome\_Imputation}.

Trusta: Reasoning about Assurance Cases with Formal Methods and Large Language Models

Assurance cases can be used to argue for the safety of products in safety engineering. In safety-critical areas, the construction of assurance cases is indispensable. Trustworthiness Derivation Trees (TDTs) enhance assurance cases by incorporating formal methods, rendering it possible for automatic reasoning about assurance cases. We present Trustworthiness Derivation Tree Analyzer (Trusta), a desktop application designed to automatically construct and verify TDTs. The tool has a built-in Prolog interpreter in its backend, and is supported by the constraint solvers Z3 and MONA. Therefore, it can solve constraints about logical formulas involving arithmetic, sets, Horn clauses etc. Trusta also utilizes large language models to make the creation and evaluation of assurance cases more convenient. It allows for interactive human examination and modification. We evaluated top language models like ChatGPT-3.5, ChatGPT-4, and PaLM 2 for generating assurance cases. Our tests showed a 50%-80% similarity between machine-generated and human-created cases. In addition, Trusta can extract formal constraints from text in natural languages, facilitating an easier interpretation and validation process. This extraction is subject to human review and correction, blending the best of automated efficiency with human insight. To our knowledge, this marks the first integration of large language models in automatic creating and reasoning about assurance cases, bringing a novel approach to a traditional challenge. Through several industrial case studies, Trusta has proven to quickly find some subtle issues that are typically missed in manual inspection, demonstrating its practical value in enhancing the assurance case development process.

PyPOTS: A Python Toolbox for Data Mining on Partially-Observed Time Series

PyPOTS is an open-source Python library dedicated to data mining and analysis on multivariate partially-observed time series, i.e. incomplete time series with missing values, A.K.A. irregularlysampled time series. Particularly, it provides easy access to diverse algorithms categorized into four tasks: imputation, classification, clustering, and forecasting. The included models contain probabilistic approaches as well as neural-network methods, with a well-designed and fully-documented programming interface for both academic researchers and industrial professionals to use. With robustness and scalability in its design philosophy, best practices of software construction, for example, unit testing, continuous integration (CI) and continuous delivery (CD), code coverage, maintainability evaluation, interactive tutorials, and parallelization, are carried out as principles during the development of PyPOTS. The toolkit is available on both Python Package Index (PyPI) and Anaconda. PyPOTS is open-source and publicly available on GitHub https://github.com/WenjieDu/PyPOTS.

SAITS: Self-Attention-based Imputation for Time Series

Missing data in time series is a pervasive problem that puts obstacles in the way of pattern recognition, especially in real-world applications. A popular solution is imputation, where the fundamental challenge is to determine what values should be filled in. This paper proposes SAITS, a novel method based on the self-attention mechanism for missing value imputation in multivariate time series. Trained by a joint-optimization approach, SAITS learns missing values from a weighted combination of two diagonally-masked self-attention (DMSA) blocks. DMSA explicitly captures both the temporal dependencies and feature correlations between time steps, which improves imputation accuracy and training speed. Meanwhile, the weighted-combination design enables SAITS to dynamically assign weights to the learned representations from two DMSA blocks according to the attention map and the missingness information. Extensive experiments demonstrate that SAITS outperforms the state-of-the-art methods on the time-series imputation task efficiently and reveal SAITS' potential to improve the learning performance of pattern recognition models on incomplete time-series data from the real world.

Forecasting Loss of Signal in Optical Networks with Machine Learning

Loss of Signal (LOS) represents a significant cost for operators of optical networks. By studying large sets of real-world Performance Monitoring (PM) data collected from six international optical networks, we find that it is possible to forecast LOS events with good precision 1-7 days before they occur, albeit at relatively low recall, with supervised machine learning (ML). Our study covers twelve facility types, including 100G lines and ETH10G clients. We show that the precision for a given network improves when training on multiple networks simultaneously relative to training on an individual network. Furthermore, we show that it is possible to forecast LOS from all facility types and all networks with a single model, whereas fine-tuning for a particular facility or network only brings modest improvements. Hence our ML models remain effective for optical networks previously unknown to the model, which makes them usable for commercial applications.