BatGPT-Chem: A Foundation Large Model For Retrosynthesis Prediction

Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction types and exploring alternative synthetic pathways. This paper presents BatGPT-Chem, a large language model with 15 billion parameters, tailored for enhanced retrosynthesis prediction. Integrating chemical tasks via a unified framework of natural language and SMILES notation, this approach synthesizes extensive instructional data from an expansive chemical database. Employing both autoregressive and bidirectional training techniques across over one hundred million instances, BatGPT-Chem captures a broad spectrum of chemical knowledge, enabling precise prediction of reaction conditions and exhibiting strong zero-shot capabilities. Superior to existing AI methods, our model demonstrates significant advancements in generating effective strategies for complex molecules, as validated by stringent benchmark tests. BatGPT-Chem not only boosts the efficiency and creativity of retrosynthetic analysis but also establishes a new standard for computational tools in synthetic design. This development empowers chemists to adeptly address the synthesis of novel compounds, potentially expediting the innovation cycle in drug manufacturing and materials science. We release our trial platform at \url{https://www.batgpt.net/dapp/chem}.

AIE: Auction Information Enhanced Framework for CTR Prediction in Online Advertising

Click-Through Rate (CTR) prediction is a fundamental technique for online advertising recommendation and the complex online competitive auction process also brings many difficulties to CTR optimization. Recent studies have shown that introducing posterior auction information contributes to the performance of CTR prediction. However, existing work doesn't fully capitalize on the benefits of auction information and overlooks the data bias brought by the auction, leading to biased and suboptimal results. To address these limitations, we propose Auction Information Enhanced Framework (AIE) for CTR prediction in online advertising, which delves into the problem of insufficient utilization of auction signals and first reveals the auction bias. Specifically, AIE introduces two pluggable modules, namely Adaptive Market-price Auxiliary Module (AM2) and Bid Calibration Module (BCM), which work collaboratively to excavate the posterior auction signals better and enhance the performance of CTR prediction. Furthermore, the two proposed modules are lightweight, model-agnostic, and friendly to inference latency. Extensive experiments are conducted on a public dataset and an industrial dataset to demonstrate the effectiveness and compatibility of AIE. Besides, a one-month online A/B test in a large-scale advertising platform shows that AIE improves the base model by 5.76% and 2.44% in terms of eCPM and CTR, respectively.

DiffLoRA: Generating Personalized Low-Rank Adaptation Weights with Diffusion

Personalized text-to-image generation has gained significant attention for its capability to generate high-fidelity portraits of specific identities conditioned on user-defined prompts. Existing methods typically involve test-time fine-tuning or instead incorporating an additional pre-trained branch. However, these approaches struggle to simultaneously address the demands of efficiency, identity fidelity, and preserving the model's original generative capabilities. In this paper, we propose DiffLoRA, a novel approach that leverages diffusion models as a hypernetwork to predict personalized low-rank adaptation (LoRA) weights based on the reference images. By integrating these LoRA weights into the text-to-image model, DiffLoRA achieves personalization during inference without further training. Additionally, we propose an identity-oriented LoRA weight construction pipeline to facilitate the training of DiffLoRA. By utilizing the dataset produced by this pipeline, our DiffLoRA consistently generates high-performance and accurate LoRA weights. Extensive evaluations demonstrate the effectiveness of our method, achieving both time efficiency and maintaining identity fidelity throughout the personalization process.

MM-Forecast: A Multimodal Approach to Temporal Event Forecasting with Large Language Models

We study an emerging and intriguing problem of multimodal temporal event forecasting with large language models. Compared to using text or graph modalities, the investigation of utilizing images for temporal event forecasting has not been fully explored, especially in the era of large language models (LLMs). To bridge this gap, we are particularly interested in two key questions of: 1) why images will help in temporal event forecasting, and 2) how to integrate images into the LLM-based forecasting framework. To answer these research questions, we propose to identify two essential functions that images play in the scenario of temporal event forecasting, i.e., highlighting and complementary. Then, we develop a novel framework, named MM-Forecast. It employs an Image Function Identification module to recognize these functions as verbal descriptions using multimodal large language models (MLLMs), and subsequently incorporates these function descriptions into LLM-based forecasting models. To evaluate our approach, we construct a new multimodal dataset, MidEast-TE-mm, by extending an existing event dataset MidEast-TE-mini with images. Empirical studies demonstrate that our MM-Forecast can correctly identify the image functions, and further more, incorporating these verbal function descriptions significantly improves the forecasting performance. The dataset, code, and prompts are available at https://github.com/LuminosityX/MM-Forecast.

PowerPM: Foundation Model for Power Systems

The emergence of abundant electricity time series (ETS) data provides ample opportunities for various applications in the power systems, including demand-side management, grid stability, and consumer behavior analysis. Deep learning models have advanced ETS modeling by effectively capturing sequence dependence. Nevertheless, learning a generic representation of ETS data for various applications remains challenging due to the inherently complex hierarchical structure of ETS data. Moreover, ETS data exhibits intricate temporal dependencies and is suscepti ble to the influence of exogenous variables. Furthermore, different instances exhibit diverse electricity consumption behavior. In this paper, we propose a foundation model PowerPM to model ETS data, providing a large-scale, off-the-shelf model for power systems. PowerPM consists of a temporal encoder and a hierarchical encoder. The temporal encoder captures both temporal dependencies in ETS data, considering exogenous variables. The hierarchical encoder models the correlation between hierarchy. Furthermore, PowerPM leverages a novel self-supervised pretraining framework consisting of masked ETS modeling and dual-view contrastive learning, which enable PowerPM to capture temporal dependency within ETS windows and aware the discrepancy across ETS windows, providing two different perspectives to learn generic representation. Our experiments involve five real world scenario datasets, comprising private and public data. Through pre-training on massive ETS data, PowerPM achieves SOTA performance on diverse downstream tasks within the private dataset. Impressively, when transferred to the public datasets, PowerPM maintains its superiority, showcasing its remarkable generalization ability across various tasks and domains. Moreover, ablation studies, few-shot experiments provide additional evidence of the effectiveness of our model.

HeteroMorpheus: Universal Control Based on Morphological Heterogeneity Modeling

In the field of robotic control, designing individual controllers for each robot leads to high computational costs. Universal control policies, applicable across diverse robot morphologies, promise to mitigate this challenge. Predominantly, models based on Graph Neural Networks (GNN) and Transformers are employed, owing to their effectiveness in capturing relational dynamics across a robot's limbs. However, these models typically employ homogeneous graph structures that overlook the functional diversity of different limbs. To bridge this gap, we introduce HeteroMorpheus, a novel method based on heterogeneous graph Transformer. This method uniquely addresses limb heterogeneity, fostering better representation of robot dynamics of various morphologies. Through extensive experiments we demonstrate the superiority of HeteroMorpheus against state-of-the-art methods in the capability of policy generalization, including zero-shot generalization and sample-efficient transfer to unfamiliar robot morphologies.

Leveraging Weak Cross-Modal Guidance for Coherence Modelling via Iterative Learning

Cross-modal coherence modeling is essential for intelligent systems to help them organize and structure information, thereby understanding and creating content of the physical world coherently like human-beings. Previous work on cross-modal coherence modeling attempted to leverage the order information from another modality to assist the coherence recovering of the target modality. Despite of the effectiveness, labeled associated coherency information is not always available and might be costly to acquire, making the cross-modal guidance hard to leverage. To tackle this challenge, this paper explores a new way to take advantage of cross-modal guidance without gold labels on coherency, and proposes the Weak Cross-Modal Guided Ordering (WeGO) model. More specifically, it leverages high-confidence predicted pairwise order in one modality as reference information to guide the coherence modeling in another. An iterative learning paradigm is further designed to jointly optimize the coherence modeling in two modalities with selected guidance from each other. The iterative cross-modal boosting also functions in inference to further enhance coherence prediction in each modality. Experimental results on two public datasets have demonstrated that the proposed method outperforms existing methods for cross-modal coherence modeling tasks. Major technical modules have been evaluated effective through ablation studies. Codes are available at: \url{https://github.com/scvready123/IterWeGO}.

GalleryGPT: Analyzing Paintings with Large Multimodal Models

Artwork analysis is important and fundamental skill for art appreciation, which could enrich personal aesthetic sensibility and facilitate the critical thinking ability. Understanding artworks is challenging due to its subjective nature, diverse interpretations, and complex visual elements, requiring expertise in art history, cultural background, and aesthetic theory. However, limited by the data collection and model ability, previous works for automatically analyzing artworks mainly focus on classification, retrieval, and other simple tasks, which is far from the goal of AI. To facilitate the research progress, in this paper, we step further to compose comprehensive analysis inspired by the remarkable perception and generation ability of large multimodal models. Specifically, we first propose a task of composing paragraph analysis for artworks, i.e., painting in this paper, only focusing on visual characteristics to formulate more comprehensive understanding of artworks. To support the research on formal analysis, we collect a large dataset PaintingForm, with about 19k painting images and 50k analysis paragraphs. We further introduce a superior large multimodal model for painting analysis composing, dubbed GalleryGPT, which is slightly modified and fine-tuned based on LLaVA architecture leveraging our collected data. We conduct formal analysis generation and zero-shot experiments across several datasets to assess the capacity of our model. The results show remarkable performance improvements comparing with powerful baseline LMMs, demonstrating its superb ability of art analysis and generalization. \textcolor{blue}{The codes and model are available at: https://github.com/steven640pixel/GalleryGPT.

FreqTSF: Time Series Forecasting Via Simulating Frequency Kramer-Kronig Relations

Time series forecasting (TSF) is immensely important in extensive applications, such as electricity transformation, financial trade, medical monitoring, and smart agriculture. Although Transformer-based methods can handle time series data, their ability to predict long-term time series is limited due to the ``anti-order" nature of the self-attention mechanism. To address this problem, we focus on frequency domain to weaken the impact of order in TSF and propose the FreqBlock, where we first obtain frequency representations through the Frequency Transform Module. Subsequently, a newly designed Frequency Cross Attention is used to obtian enhanced frequency representations between the real and imaginary parts, thus establishing a link between the attention mechanism and the inherent Kramer-Kronig relations (KKRs). Our backbone network, FreqTSF, adopts a residual structure by concatenating multiple FreqBlocks to simulate KKRs in the frequency domain and avoid degradation problems. On a theoretical level, we demonstrate that the proposed two modules can significantly reduce the time and memory complexity from $\mathcal{O}(L^2)$ to $\mathcal{O}(L)$ for each FreqBlock computation. Empirical studies on four benchmark datasets show that FreqTSF achieves an overall relative MSE reduction of 15\% and an overall relative MAE reduction of 11\% compared to the state-of-the-art methods. The code will be available soon.

Con4m: Context-aware Consistency Learning Framework for Segmented Time Series Classification

Time Series Classification (TSC) encompasses two settings: classifying entire sequences or classifying segmented subsequences. The raw time series for segmented TSC usually contain Multiple classes with Varying Duration of each class (MVD). Therefore, the characteristics of MVD pose unique challenges for segmented TSC, yet have been largely overlooked by existing works. Specifically, there exists a natural temporal dependency between consecutive instances (segments) to be classified within MVD. However, mainstream TSC models rely on the assumption of independent and identically distributed (i.i.d.), focusing on independently modeling each segment. Additionally, annotators with varying expertise may provide inconsistent boundary labels, leading to unstable performance of noise-free TSC models. To address these challenges, we first formally demonstrate that valuable contextual information enhances the discriminative power of classification instances. Leveraging the contextual priors of MVD at both the data and label levels, we propose a novel consistency learning framework Con4m, which effectively utilizes contextual information more conducive to discriminating consecutive segments in segmented TSC tasks, while harmonizing inconsistent boundary labels for training. Extensive experiments across multiple datasets validate the effectiveness of Con4m in handling segmented TSC tasks on MVD.