Pre-trained Molecular Language Models with Random Functional Group Masking

Recent advancements in computational chemistry have leveraged the power of trans-former-based language models, such as MoLFormer, pre-trained using a vast amount of simplified molecular-input line-entry system (SMILES) sequences, to understand and predict molecular properties and activities, a critical step in fields like drug discovery and materials science. To further improve performance, researchers have introduced graph neural networks with graph-based molecular representations, such as GEM, incorporating the topology, geometry, 2D or even 3D structures of molecules into pre-training. While most of molecular graphs in existing studies were automatically converted from SMILES sequences, it is to assume that transformer-based language models might be able to implicitly learn structure-aware representations from SMILES sequences. In this paper, we propose \ours{} -- a SMILES-based \underline{\em M}olecular \underline{\em L}anguage \underline{\em M}odel, which randomly masking SMILES subsequences corresponding to specific molecular \underline{\em F}unctional \underline{\em G}roups to incorporate structure information of atoms during the pre-training phase. This technique aims to compel the model to better infer molecular structures and properties, thus enhancing its predictive capabilities. Extensive experimental evaluations across 11 benchmark classification and regression tasks in the chemical domain demonstrate the robustness and superiority of \ours{}. Our findings reveal that \ours{} outperforms existing pre-training models, either based on SMILES or graphs, in 9 out of the 11 downstream tasks, ranking as a close second in the remaining ones.

Pre-trained Graphformer-based Ranking at Web-scale Search (Extended Abstract)

Both Transformer and Graph Neural Networks (GNNs) have been employed in the domain of learning to rank (LTR). However, these approaches adhere to two distinct yet complementary problem formulations: ranking score regression based on query-webpage pairs, and link prediction within query-webpage bipartite graphs, respectively. While it is possible to pre-train GNNs or Transformers on source datasets and subsequently fine-tune them on sparsely annotated LTR datasets, the distributional shifts between the pair-based and bipartite graph domains present significant challenges in integrating these heterogeneous models into a unified LTR framework at web scale. To address this, we introduce the novel MPGraf model, which leverages a modular and capsule-based pre-training strategy, aiming to cohesively integrate the regression capabilities of Transformers with the link prediction strengths of GNNs. We conduct extensive offline and online experiments to rigorously evaluate the performance of MPGraf.

Generative Pre-trained Ranking Model with Over-parameterization at Web-Scale (Extended Abstract)

Learning to rank (LTR) is widely employed in web searches to prioritize pertinent webpages from retrieved content based on input queries. However, traditional LTR models encounter two principal obstacles that lead to suboptimal performance: (1) the lack of well-annotated query-webpage pairs with ranking scores covering a diverse range of search query popularities, which hampers their ability to address queries across the popularity spectrum, and (2) inadequately trained models that fail to induce generalized representations for LTR, resulting in overfitting. To address these challenges, we propose a \emph{\uline{G}enerative \uline{S}emi-\uline{S}upervised \uline{P}re-trained} (GS2P) LTR model. We conduct extensive offline experiments on both a publicly available dataset and a real-world dataset collected from a large-scale search engine. Furthermore, we deploy GS2P in a large-scale web search engine with realistic traffic, where we observe significant improvements in the real-world application.

Alignment of Diffusion Models: Fundamentals, Challenges, and Future

Diffusion models have emerged as the leading paradigm in generative modeling, excelling in various applications. Despite their success, these models often misalign with human intentions, generating outputs that may not match text prompts or possess desired properties. Inspired by the success of alignment in tuning large language models, recent studies have investigated aligning diffusion models with human expectations and preferences. This work mainly reviews alignment of diffusion models, covering advancements in fundamentals of alignment, alignment techniques of diffusion models, preference benchmarks, and evaluation for diffusion models. Moreover, we discuss key perspectives on current challenges and promising future directions on solving the remaining challenges in alignment of diffusion models. To the best of our knowledge, our work is the first comprehensive review paper for researchers and engineers to comprehend, practice, and research alignment of diffusion models.

Towards Automated Data Sciences with Natural Language and SageCopilot: Practices and Lessons Learned

While the field of NL2SQL has made significant advancements in translating natural language instructions into executable SQL scripts for data querying and processing, achieving full automation within the broader data science pipeline - encompassing data querying, analysis, visualization, and reporting - remains a complex challenge. This study introduces SageCopilot, an advanced, industry-grade system system that automates the data science pipeline by integrating Large Language Models (LLMs), Autonomous Agents (AutoAgents), and Language User Interfaces (LUIs). Specifically, SageCopilot incorporates a two-phase design: an online component refining users' inputs into executable scripts through In-Context Learning (ICL) and running the scripts for results reporting & visualization, and an offline preparing demonstrations requested by ICL in the online phase. A list of trending strategies such as Chain-of-Thought and prompt-tuning have been used to augment SageCopilot for enhanced performance. Through rigorous testing and comparative analysis against prompt-based solutions, SageCopilot has been empirically validated to achieve superior end-to-end performance in generating or executing scripts and offering results with visualization, backed by real-world datasets. Our in-depth ablation studies highlight the individual contributions of various components and strategies used by SageCopilot to the end-to-end correctness for data sciences.

Not All Noises Are Created Equally:Diffusion Noise Selection and Optimization

Diffusion models that can generate high-quality data from randomly sampled Gaussian noises have become the mainstream generative method in both academia and industry. Are randomly sampled Gaussian noises equally good for diffusion models? While a large body of works tried to understand and improve diffusion models, previous works overlooked the possibility to select or optimize the sampled noise the possibility of selecting or optimizing sampled noises for improving diffusion models. In this paper, we mainly made three contributions. First, we report that not all noises are created equally for diffusion models. We are the first to hypothesize and empirically observe that the generation quality of diffusion models significantly depend on the noise inversion stability. This naturally provides us a noise selection method according to the inversion stability. Second, we further propose a novel noise optimization method that actively enhances the inversion stability of arbitrary given noises. Our method is the first one that works on noise space to generally improve generated results without fine-tuning diffusion models. Third, our extensive experiments demonstrate that the proposed noise selection and noise optimization methods both significantly improve representative diffusion models, such as SDXL and SDXL-turbo, in terms of human preference and other objective evaluation metrics. For example, the human preference winning rates of noise selection and noise optimization over the baselines can be up to 57% and 72.5%, respectively, on DrawBench.

Converging Paradigms: The Synergy of Symbolic and Connectionist AI in LLM-Empowered Autonomous Agents

This article explores the convergence of connectionist and symbolic artificial intelligence (AI), from historical debates to contemporary advancements. Traditionally considered distinct paradigms, connectionist AI focuses on neural networks, while symbolic AI emphasizes symbolic representation and logic. Recent advancements in large language models (LLMs), exemplified by ChatGPT and GPT-4, highlight the potential of connectionist architectures in handling human language as a form of symbols. The study argues that LLM-empowered Autonomous Agents (LAAs) embody this paradigm convergence. By utilizing LLMs for text-based knowledge modeling and representation, LAAs integrate neuro-symbolic AI principles, showcasing enhanced reasoning and decision-making capabilities. Comparing LAAs with Knowledge Graphs within the neuro-symbolic AI theme highlights the unique strengths of LAAs in mimicking human-like reasoning processes, scaling effectively with large datasets, and leveraging in-context samples without explicit re-training. The research underscores promising avenues in neuro-vector-symbolic integration, instructional encoding, and implicit reasoning, aimed at further enhancing LAA capabilities. By exploring the progression of neuro-symbolic AI and proposing future research trajectories, this work advances the understanding and development of AI technologies.

When Search Engine Services meet Large Language Models: Visions and Challenges

Combining Large Language Models (LLMs) with search engine services marks a significant shift in the field of services computing, opening up new possibilities to enhance how we search for and retrieve information, understand content, and interact with internet services. This paper conducts an in-depth examination of how integrating LLMs with search engines can mutually benefit both technologies. We focus on two main areas: using search engines to improve LLMs (Search4LLM) and enhancing search engine functions using LLMs (LLM4Search). For Search4LLM, we investigate how search engines can provide diverse high-quality datasets for pre-training of LLMs, how they can use the most relevant documents to help LLMs learn to answer queries more accurately, how training LLMs with Learning-To-Rank (LTR) tasks can enhance their ability to respond with greater precision, and how incorporating recent search results can make LLM-generated content more accurate and current. In terms of LLM4Search, we examine how LLMs can be used to summarize content for better indexing by search engines, improve query outcomes through optimization, enhance the ranking of search results by analyzing document relevance, and help in annotating data for learning-to-rank tasks in various learning contexts. However, this promising integration comes with its challenges, which include addressing potential biases and ethical issues in training models, managing the computational and other costs of incorporating LLMs into search services, and continuously updating LLM training with the ever-changing web content. We discuss these challenges and chart out required research directions to address them. We also discuss broader implications for service computing, such as scalability, privacy concerns, and the need to adapt search engine architectures for these advanced models.

ALPS: An Auto-Labeling and Pre-training Scheme for Remote Sensing Segmentation With Segment Anything Model

In the fast-growing field of Remote Sensing (RS) image analysis, the gap between massive unlabeled datasets and the ability to fully utilize these datasets for advanced RS analytics presents a significant challenge. To fill the gap, our work introduces an innovative auto-labeling framework named ALPS (Automatic Labeling for Pre-training in Segmentation), leveraging the Segment Anything Model (SAM) to predict precise pseudo-labels for RS images without necessitating prior annotations or additional prompts. The proposed pipeline significantly reduces the labor and resource demands traditionally associated with annotating RS datasets. By constructing two comprehensive pseudo-labeled RS datasets via ALPS for pre-training purposes, our approach enhances the performance of downstream tasks across various benchmarks, including iSAID and ISPRS Potsdam. Experiments demonstrate the effectiveness of our framework, showcasing its ability to generalize well across multiple tasks even under the scarcity of extensively annotated datasets, offering a scalable solution to automatic segmentation and annotation challenges in the field. In addition, the proposed a pipeline is flexible and can be applied to medical image segmentation, remarkably boosting the performance. Note that ALPS utilizes pre-trained SAM to semi-automatically annotate RS images without additional manual annotations. Though every component in the pipeline has bee well explored, integrating clustering algorithms with SAM and novel pseudo-label alignment significantly enhances RS segmentation, as an off-the-shelf tool for pre-training data preparation. Our source code is available at: https://github.com/StriveZs/ALPS.

Interpretable Machine Learning for Weather and Climate Prediction: A Survey

Advanced machine learning models have recently achieved high predictive accuracy for weather and climate prediction. However, these complex models often lack inherent transparency and interpretability, acting as "black boxes" that impede user trust and hinder further model improvements. As such, interpretable machine learning techniques have become crucial in enhancing the credibility and utility of weather and climate modeling. In this survey, we review current interpretable machine learning approaches applied to meteorological predictions. We categorize methods into two major paradigms: 1) Post-hoc interpretability techniques that explain pre-trained models, such as perturbation-based, game theory based, and gradient-based attribution methods. 2) Designing inherently interpretable models from scratch using architectures like tree ensembles and explainable neural networks. We summarize how each technique provides insights into the predictions, uncovering novel meteorological relationships captured by machine learning. Lastly, we discuss research challenges around achieving deeper mechanistic interpretations aligned with physical principles, developing standardized evaluation benchmarks, integrating interpretability into iterative model development workflows, and providing explainability for large foundation models.