Rapid Design of Top-Performing Metal-Organic Frameworks with Qualitative Representations of Building Blocks

Data-driven materials design often encounters challenges where systems require or possess qualitative (categorical) information. Metal-organic frameworks (MOFs) are an example of such material systems. The representation of MOFs through different building blocks makes it a challenge for designers to incorporate qualitative information into design optimization. Furthermore, the large number of potential building blocks leads to a combinatorial challenge, with millions of possible MOFs that could be explored through time consuming physics-based approaches. In this work, we integrated Latent Variable Gaussian Process (LVGP) and Multi-Objective Batch-Bayesian Optimization (MOBBO) to identify top-performing MOFs adaptively, autonomously, and efficiently without any human intervention. Our approach provides three main advantages: (i) no specific physical descriptors are required and only building blocks that construct the MOFs are used in global optimization through qualitative representations, (ii) the method is application and property independent, and (iii) the latent variable approach provides an interpretable model of qualitative building blocks with physical justification. To demonstrate the effectiveness of our method, we considered a design space with more than 47,000 MOF candidates. By searching only ~1% of the design space, LVGP-MOBBO was able to identify all MOFs on the Pareto front and more than 97% of the 50 top-performing designs for the CO$_2$ working capacity and CO$_2$/N$_2$ selectivity properties. Finally, we compared our approach with the Random Forest algorithm and demonstrated its efficiency, interpretability, and robustness.

Lero: A Learning-to-Rank Query Optimizer

A recent line of works apply machine learning techniques to assist or rebuild cost based query optimizers in DBMS. While exhibiting superiority in some benchmarks, their deficiencies, e.g., unstable performance, high training cost, and slow model updating, stem from the inherent hardness of predicting the cost or latency of execution plans using machine learning models. In this paper, we introduce a learning to rank query optimizer, called Lero, which builds on top of the native query optimizer and continuously learns to improve query optimization. The key observation is that the relative order or rank of plans, rather than the exact cost or latency, is sufficient for query optimization. Lero employs a pairwise approach to train a classifier to compare any two plans and tell which one is better. Such a binary classification task is much easier than the regression task to predict the cost or latency, in terms of model efficiency and effectiveness. Rather than building a learned optimizer from scratch, Lero is designed to leverage decades of wisdom of databases and improve the native optimizer. With its non intrusive design, Lero can be implemented on top of any existing DBMS with minimum integration efforts. We implement Lero and demonstrate its outstanding performance using PostgreSQL. In our experiments, Lero achieves near optimal performance on several benchmarks. It reduces the execution time of the native PostgreSQL optimizer by up to 70% and other learned query optimizers by up to 37%. Meanwhile, Lero continuously learns and automatically adapts to query workloads and changes in data.

Trajectory-User Linking via Hierarchical Spatio-Temporal Attention Networks

Trajectory-User Linking (TUL) is crucial for human mobility modeling by linking different trajectories to users with the exploration of complex mobility patterns. Existing works mainly rely on the recurrent neural framework to encode the temporal dependencies in trajectories, have fall short in capturing spatial-temporal global context for TUL prediction. To fill this gap, this work presents a new hierarchical spatio-temporal attention neural network, called AttnTUL, to jointly encode the local trajectory transitional patterns and global spatial dependencies for TUL. Specifically, our first model component is built over the graph neural architecture to preserve the local and global context and enhance the representation paradigm of geographical regions and user trajectories. Additionally, a hierarchically structured attention network is designed to simultaneously encode the intra-trajectory and inter-trajectory dependencies, with the integration of the temporal attention mechanism and global elastic attentional encoder. Extensive experiments demonstrate the superiority of our AttnTUL method as compared to state-of-the-art baselines on various trajectory datasets. The source code of our model is available at \url{https://anonymous.4open.science/r/Attn_TUL}.

Combinatorial Causal Bandits without Graph Skeleton

In combinatorial causal bandits (CCB), the learning agent chooses a subset of variables in each round to intervene and collects feedback from the observed variables to minimize expected regret or sample complexity. Previous works study this problem in both general causal models and binary generalized linear models (BGLMs). However, all of them require prior knowledge of causal graph structure. This paper studies the CCB problem without the graph structure on binary general causal models and BGLMs. We first provide an exponential lower bound of cumulative regrets for the CCB problem on general causal models. To overcome the exponentially large space of parameters, we then consider the CCB problem on BGLMs. We design a regret minimization algorithm for BGLMs even without the graph skeleton and show that it still achieves $O(\sqrt{T}\ln T)$ expected regret. This asymptotic regret is the same as the state-of-art algorithms relying on the graph structure. Moreover, we sacrifice the regret to $O(T^{\frac{2}{3}}\ln T)$ to remove the weight gap covered by the asymptotic notation. At last, we give some discussions and algorithms for pure exploration of the CCB problem without the graph structure.

Does Federated Learning Really Need Backpropagation?

Federated learning (FL) is a general principle for decentralized clients to train a server model collectively without sharing local data. FL is a promising framework with practical applications, but its standard training paradigm requires the clients to backpropagate through the model to compute gradients. Since these clients are typically edge devices and not fully trusted, executing backpropagation on them incurs computational and storage overhead as well as white-box vulnerability. In light of this, we develop backpropagation-free federated learning, dubbed BAFFLE, in which backpropagation is replaced by multiple forward processes to estimate gradients. BAFFLE is 1) memory-efficient and easily fits uploading bandwidth; 2) compatible with inference-only hardware optimization and model quantization or pruning; and 3) well-suited to trusted execution environments, because the clients in BAFFLE only execute forward propagation and return a set of scalars to the server. Empirically we use BAFFLE to train deep models from scratch or to finetune pretrained models, achieving acceptable results. Code is available in https://github.com/FengHZ/BAFFLE.

XNLI: Explaining and Diagnosing NLI-based Visual Data Analysis

Natural language interfaces (NLIs) enable users to flexibly specify analytical intentions in data visualization. However, diagnosing the visualization results without understanding the underlying generation process is challenging. Our research explores how to provide explanations for NLIs to help users locate the problems and further revise the queries. We present XNLI, an explainable NLI system for visual data analysis. The system introduces a Provenance Generator to reveal the detailed process of visual transformations, a suite of interactive widgets to support error adjustments, and a Hint Generator to provide query revision hints based on the analysis of user queries and interactions. Two usage scenarios of XNLI and a user study verify the effectiveness and usability of the system. Results suggest that XNLI can significantly enhance task accuracy without interrupting the NLI-based analysis process.

Decoding Structure-Spectrum Relationships with Physically Organized Latent Spaces

A new semi-supervised machine learning method for the discovery of structure-spectrum relationships is developed and demonstrated using the specific example of interpreting X-ray absorption near-edge structure (XANES) spectra. This method constructs a one-to-one mapping between individual structure descriptors and spectral trends. Specifically, an adversarial autoencoder is augmented with a novel rank constraint (RankAAE). The RankAAE methodology produces a continuous and interpretable latent space, where each dimension can track an individual structure descriptor. As a part of this process, the model provides a robust and quantitative measure of the structure-spectrum relationship by decoupling intertwined spectral contributions from multiple structural characteristics. This makes it ideal for spectral interpretation and the discovery of new descriptors. The capability of this procedure is showcased by considering five local structure descriptors and a database of over fifty thousand simulated XANES spectra across eight first-row transition metal oxide families. The resulting structure-spectrum relationships not only reproduce known trends in the literature, but also reveal unintuitive ones that are visually indiscernible in large data sets. The results suggest that the RankAAE methodology has great potential to assist researchers to interpret complex scientific data, test physical hypotheses, and reveal new patterns that extend scientific insight.

Elevation Estimation-Driven Building 3D Reconstruction from Single-View Remote Sensing Imagery

Building 3D reconstruction from remote sensing images has a wide range of applications in smart cities, photogrammetry and other fields. Methods for automatic 3D urban building modeling typically employ multi-view images as input to algorithms to recover point clouds and 3D models of buildings. However, such models rely heavily on multi-view images of buildings, which are time-intensive and limit the applicability and practicality of the models. To solve these issues, we focus on designing an efficient DSM estimation-driven reconstruction framework (Building3D), which aims to reconstruct 3D building models from the input single-view remote sensing image. First, we propose a Semantic Flow Field-guided DSM Estimation (SFFDE) network, which utilizes the proposed concept of elevation semantic flow to achieve the registration of local and global features. Specifically, in order to make the network semantics globally aware, we propose an Elevation Semantic Globalization (ESG) module to realize the semantic globalization of instances. Further, in order to alleviate the semantic span of global features and original local features, we propose a Local-to-Global Elevation Semantic Registration (L2G-ESR) module based on elevation semantic flow. Our Building3D is rooted in the SFFDE network for building elevation prediction, synchronized with a building extraction network for building masks, and then sequentially performs point cloud reconstruction, surface reconstruction (or CityGML model reconstruction). On this basis, our Building3D can optionally generate CityGML models or surface mesh models of the buildings. Extensive experiments on ISPRS Vaihingen and DFC2019 datasets on the DSM estimation task show that our SFFDE significantly improves upon state-of-the-arts. Furthermore, our Building3D achieves impressive results in the 3D point cloud and 3D model reconstruction process.

MAUD: An Expert-Annotated Legal NLP Dataset for Merger Agreement Understanding

Reading comprehension of legal text can be a particularly challenging task due to the length and complexity of legal clauses and a shortage of expert-annotated datasets. To address this challenge, we introduce the Merger Agreement Understanding Dataset (MAUD), an expert-annotated reading comprehension dataset based on the American Bar Association's 2021 Public Target Deal Points Study, with over 39,000 examples and over 47,000 total annotations. Our fine-tuned Transformer baselines show promising results, with models performing well above random on most questions. However, on a large subset of questions, there is still room for significant improvement. As the only expert-annotated merger agreement dataset, MAUD is valuable as a benchmark for both the legal profession and the NLP community.

Towards Efficient Visual Simplification of Computational Graphs in Deep Neural Networks

A computational graph in a deep neural network (DNN) denotes a specific data flow diagram (DFD) composed of many tensors and operators. Existing toolkits for visualizing computational graphs are not applicable when the structure is highly complicated and large-scale (e.g., BERT [1]). To address this problem, we propose leveraging a suite of visual simplification techniques, including a cycle-removing method, a module-based edge-pruning algorithm, and an isomorphic subgraph stacking strategy. We design and implement an interactive visualization system that is suitable for computational graphs with up to 10 thousand elements. Experimental results and usage scenarios demonstrate that our tool reduces 60% elements on average and hence enhances the performance for recognizing and diagnosing DNN models. Our contributions are integrated into an open-source DNN visualization toolkit, namely, MindInsight [2].