Transformer-Based Approach for Automated Functional Group Replacement in Chemical Compounds

Functional group replacement is a pivotal approach in cheminformatics to enable the design of novel chemical compounds with tailored properties. Traditional methods for functional group removal and replacement often rely on rule-based heuristics, which can be limited in their ability to generate diverse and novel chemical structures. Recently, transformer-based models have shown promise in improving the accuracy and efficiency of molecular transformations, but existing approaches typically focus on single-step modeling, lacking the guarantee of structural similarity. In this work, we seek to advance the state of the art by developing a novel two-stage transformer model for functional group removal and replacement. Unlike one-shot approaches that generate entire molecules in a single pass, our method generates the functional group to be removed and appended sequentially, ensuring strict substructure-level modifications. Using a matched molecular pairs (MMPs) dataset derived from ChEMBL, we trained an encoder-decoder transformer model with SMIRKS-based representations to capture transformation rules effectively. Extensive evaluations demonstrate our method's ability to generate chemically valid transformations, explore diverse chemical spaces, and maintain scalability across varying search sizes.

Seedance 1.5 pro: A Native Audio-Visual Joint Generation Foundation Model

Recent strides in video generation have paved the way for unified audio-visual generation. In this work, we present Seedance 1.5 pro, a foundational model engineered specifically for native, joint audio-video generation. Leveraging a dual-branch Diffusion Transformer architecture, the model integrates a cross-modal joint module with a specialized multi-stage data pipeline, achieving exceptional audio-visual synchronization and superior generation quality. To ensure practical utility, we implement meticulous post-training optimizations, including Supervised Fine-Tuning (SFT) on high-quality datasets and Reinforcement Learning from Human Feedback (RLHF) with multi-dimensional reward models. Furthermore, we introduce an acceleration framework that boosts inference speed by over 10X. Seedance 1.5 pro distinguishes itself through precise multilingual and dialect lip-syncing, dynamic cinematic camera control, and enhanced narrative coherence, positioning it as a robust engine for professional-grade content creation. Seedance 1.5 pro is now accessible on Volcano Engine at https://console.volcengine.com/ark/region:ark+cn-beijing/experience/vision?type=GenVideo.

Temporal Attention Evolutional Graph Convolutional Network for Multivariate Time Series Forecasting

Multivariate time series forecasting enables the prediction of future states by leveraging historical data, thereby facilitating decision-making processes. Each data node in a multivariate time series encompasses a sequence of multiple dimensions. These nodes exhibit interdependent relationships, forming a graph structure. While existing prediction methods often assume a fixed graph structure, many real-world scenarios involve dynamic graph structures. Moreover, interactions among time series observed at different time scales vary significantly. To enhance prediction accuracy by capturing precise temporal and spatial features, this paper introduces the Temporal Attention Evolutional Graph Convolutional Network (TAEGCN). This novel method not only integrates causal temporal convolution and a multi-head self-attention mechanism to learn temporal features of nodes, but also construct the dynamic graph structure based on these temporal features to keep the consistency of the changing in spatial feature with temporal series. TAEGCN adeptly captures temporal causal relationships and hidden spatial dependencies within the data. Furthermore, TAEGCN incorporates a unified neural network that seamlessly integrates these components to generate final predictions. Experimental results conducted on two public transportation network datasets, METR-LA and PEMS-BAY, demonstrate the superior performance of the proposed model.