Polymer property performance prediction aims to forecast specific features or attributes of polymers, which has become an efficient ap- proach to measuring their performance. However, existing machine learning models face challenges in effectively learning polymer representations due to low-quality polymer datasets, which conse- quently impact their overall performance. This study focuses on improving polymer property performance prediction tasks by re- constructing an optimal and explainable descriptor representation space. Nevertheless, prior research such as feature engineering and representation learning can only partially solve this task since they are either labor-incentive or unexplainable. This raises two issues: 1) automatic transformation and 2) explainable enhancement. To tackle these issues, we propose our unique Traceable Group-wise Reinforcement Generation Perspective. Specifically, we redefine the reconstruction of the representation space into an interactive pro- cess, combining nested generation and selection. Generation creates meaningful descriptors, and selection eliminates redundancies to control descriptor sizes. Our approach employs cascading reinforce- ment learning with three Markov Decision Processes, automating descriptor and operation selection, and descriptor crossing. We utilize a group-wise generation strategy to explore and enhance reward signals for cascading agents. Ultimately, we conduct experi- ments to indicate the effectiveness of our proposed framework.

Biomarker discovery is vital in advancing personalized medicine, offering insights into disease diagnosis, prognosis, and therapeutic efficacy. Traditionally, the identification and validation of biomarkers heavily depend on extensive experiments and statistical analyses. These approaches are time-consuming, demand extensive domain expertise, and are constrained by the complexity of biological systems. These limitations motivate us to ask: Can we automatically identify the effective biomarker subset without substantial human efforts? Inspired by the success of generative AI, we think that the intricate knowledge of biomarker identification can be compressed into a continuous embedding space, thus enhancing the search for better biomarkers. Thus, we propose a new biomarker identification framework with two important modules:1) training data preparation and 2) embedding-optimization-generation. The first module uses a multi-agent system to automatically collect pairs of biomarker subsets and their corresponding prediction accuracy as training data. These data establish a strong knowledge base for biomarker identification. The second module employs an encoder-evaluator-decoder learning paradigm to compress the knowledge of the collected data into a continuous space. Then, it utilizes gradient-based search techniques and autoregressive-based reconstruction to efficiently identify the optimal subset of biomarkers. Finally, we conduct extensive experiments on three real-world datasets to show the efficiency, robustness, and effectiveness of our method.

Feature transformation is to derive a new feature set from original features to augment the AI power of data. In many science domains such as material performance screening, while feature transformation can model material formula interactions and compositions and discover performance drivers, supervised labels are collected from expensive and lengthy experiments. This issue motivates an Unsupervised Feature Transformation Learning (UFTL) problem. Prior literature, such as manual transformation, supervised feedback guided search, and PCA, either relies on domain knowledge or expensive supervised feedback, or suffers from large search space, or overlooks non-linear feature-feature interactions. UFTL imposes a major challenge on existing methods: how to design a new unsupervised paradigm that captures complex feature interactions and avoids large search space? To fill this gap, we connect graph, contrastive, and generative learning to develop a measurement-pretrain-finetune paradigm for UFTL. For unsupervised feature set utility measurement, we propose a feature value consistency preservation perspective and develop a mean discounted cumulative gain like unsupervised metric to evaluate feature set utility. For unsupervised feature set representation pretraining, we regard a feature set as a feature-feature interaction graph, and develop an unsupervised graph contrastive learning encoder to embed feature sets into vectors. For generative transformation finetuning, we regard a feature set as a feature cross sequence and feature transformation as sequential generation. We develop a deep generative feature transformation model that coordinates the pretrained feature set encoder and the gradient information extracted from a feature set utility evaluator to optimize a transformed feature generator. Finally, we conduct extensive experiments to demonstrate the effectiveness, efficiency, traceability, and explicitness of our framework.

Urban planning, which aims to design feasible land-use configurations for target areas, has become increasingly essential due to the high-speed urbanization process in the modern era. However, the traditional urban planning conducted by human designers can be a complex and onerous task. Thanks to the advancement of deep learning algorithms, researchers have started to develop automated planning techniques. While these models have exhibited promising results, they still grapple with a couple of unresolved limitations: 1) Ignoring the relationship between urban functional zones and configurations and failing to capture the relationship among different functional zones. 2) Less interpretable and stable generation process. To overcome these limitations, we propose a novel generative framework based on normalizing flows, namely Dual-stage Urban Flows (DSUF) framework. Specifically, the first stage is to utilize zone-level urban planning flows to generate urban functional zones based on given surrounding contexts and human guidance. Then we employ an Information Fusion Module to capture the relationship among functional zones and fuse the information of different aspects. The second stage is to use configuration-level urban planning flows to obtain land-use configurations derived from fused information. We design several experiments to indicate that our framework can outperform for the urban planning task**.

Urban prediction tasks that aim to model the complicated spatial and temporal patterns of urban indicators (such as weather, vehicle charging demand, etc.) for accurate prediction, have been increasingly important in constructing smart cities and accelerating the urbanization process in the modern era. However, most existing works of urban prediction have only concentrated on spatial and temporal correlations, but ignored the effect of distribution shift from spatial and temporal perspectives; this could largely hinder the performance of urban prediction tasks. In order to solve this problem, in this paper, we propose a Shift-Aware Urban Prediction (SAUP) framework to eliminate the inherent shift effect among spatial-temporal urban time series data. Specifically, SAUP starts with a Shift Elimination Module, built upon our proposed Spatial-Temporal Attention Flows (STAF) composed of invertible attentions and coupling layers of normalizing flows in order to transform the raw shifted data into a unified distribution to remove the spatiotemporal shift. After the shift effect is eliminated, the Correlation Processing Module of SAUP further captures the core correlations to learn spatiotemporal dependencies, in which topological correlations and geographic correlations are jointly learned by GCN and CNN based on pre-defined graphs and extracted POI information. In addition, SAUP includes a model-agnostic Forecasting Module, which can be employed as any forecasting architecture to accomplish the predictions. To recover the raw distribution information, the output of the Forecasting Module is further taken for the inverse transformation of the Shift Elimination Module to produce the final forecasts. We have conducted extensive experiments in the SAUP framework, coupled with six state-of-the-art spatiotemporal forecasting models on two real-world datasets. Experimental results have demonstrated the consistent improvements of SAUP over the baseline algorithms.