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Artificial intelligence holds promise to improve materials discovery. GFlowNets are an emerging deep learning algorithm with many applications in AI-assisted discovery. By using GFlowNets, we generate porous reticular materials, such as metal organic frameworks and covalent organic frameworks, for applications in carbon dioxide capture. We introduce a new Python package (matgfn) to train and sample GFlowNets. We use matgfn to generate the matgfn-rm dataset of novel and diverse reticular materials with gravimetric surface area above 5000 m$^2$/g. We calculate single- and two-component gas adsorption isotherms for the top-100 candidates in matgfn-rm. These candidates are novel compared to the state-of-art ARC-MOF dataset and rank in the 90th percentile in terms of working capacity compared to the CoRE2019 dataset. We discover 15 materials outperforming all materials in CoRE2019.

相關內容

數據集,又稱為資料集、數據集合或資料集合,是一種由數據所組成的集合。
Data set(或dataset)是一個數據的集合,通常以表格形式出現。每一列代表一個特定變量。每一行都對應于某一成員的數據集的問題。它列出的價值觀為每一個變量,如身高和體重的一個物體或價值的隨機數。每個數值被稱為數據資料。對應于行數,該數據集的數據可能包括一個或多個成員。

Increasing the model capacity is a known approach to enhance the adversarial robustness of deep learning networks. On the other hand, various model compression techniques, including pruning and quantization, can reduce the size of the network while preserving its accuracy. Several recent studies have addressed the relationship between model compression and adversarial robustness, while some experiments have reported contradictory results. This work summarizes available evidence and discusses possible explanations for the observed effects.

Even after fine-tuning and reinforcement learning, large language models (LLMs) can be difficult, if not impossible, to control reliably with prompts alone. We propose a new inference-time approach to enforcing syntactic and semantic constraints on the outputs of LLMs, called sequential Monte Carlo (SMC) steering. The key idea is to specify language generation tasks as posterior inference problems in a class of discrete probabilistic sequence models, and replace standard decoding with sequential Monte Carlo inference. For a computational cost similar to that of beam search, SMC can steer LLMs to solve diverse tasks, including infilling, generation under syntactic constraints, and prompt intersection. To facilitate experimentation with SMC steering, we present a probabilistic programming library, LLaMPPL (//github.com/probcomp/hfppl), for concisely specifying new generation tasks as language model probabilistic programs, and automating steering of LLaMA-family Transformers.

This work uses visual knowledge discovery in parallel coordinates to advance methods of interpretable machine learning. The graphic data representation in parallel coordinates made the concepts of hypercubes and hyperblocks (HBs) simple to understand for end users. It is suggested to use mixed and pure hyperblocks in the proposed data classifier algorithm Hyper. It is shown that Hyper models generalize decision trees. The algorithm is presented in several settings and options to discover interactively or automatically overlapping or non-overlapping hyperblocks. Additionally, the use of hyperblocks in conjunction with language descriptions of visual patterns is demonstrated. The benchmark data from the UCI ML repository were used to evaluate the Hyper algorithm. It enabled the discovery of mixed and pure HBs evaluated using 10-fold cross validation. Connections among hyperblocks, dimension reduction and visualization have been established. The capability of end users to find and observe hyperblocks, as well as the ability of side-by-side visualizations to make patterns evident, are among major advantages ofhyperblock technology and the Hyper algorithm. A new method to visualize incomplete n-D data with missing values is proposed, while the traditional parallel coordinates do not support it. The ability of HBs to better prevent both overgeneralization and overfitting of data over decision trees is demonstrated as another benefit of the hyperblocks. The features of VisCanvas 2.0 software tool that implements Hyper technology are presented.

CP decomposition is a powerful tool for data science, especially gene analysis, deep learning, and quantum computation. However, the application of tensor decomposition is largely hindered by the exponential increment of the computational complexity and storage consumption with the size of tensors. While the data in our real world is usually presented as trillion- or even exascale-scale tensors, existing work can only support billion-scale scale tensors. In our work, we propose the Exascale-Tensor to mitigate the significant gap. Specifically, we propose a compression-based tensor decomposition framework, namely the exascale-tensor, to support exascale tensor decomposition. Then, we carefully analyze the inherent parallelism and propose a bag of strategies to improve computational efficiency. Last, we conduct experiments to decompose tensors ranging from million-scale to trillion-scale for evaluation. Compared to the baselines, the exascale-tensor supports 8,000x larger tensors and a speedup up to 6.95x. We also apply our method to two real-world applications, including gene analysis and tensor layer neural networks, of which the numeric results demonstrate the scalability and effectiveness of our method.

As artificial intelligence (AI) models continue to scale up, they are becoming more capable and integrated into various forms of decision-making systems. For models involved in moral decision-making, also known as artificial moral agents (AMA), interpretability provides a way to trust and understand the agent's internal reasoning mechanisms for effective use and error correction. In this paper, we provide an overview of this rapidly-evolving sub-field of AI interpretability, introduce the concept of the Minimum Level of Interpretability (MLI) and recommend an MLI for various types of agents, to aid their safe deployment in real-world settings.

In pace with developments in the research field of artificial intelligence, knowledge graphs (KGs) have attracted a surge of interest from both academia and industry. As a representation of semantic relations between entities, KGs have proven to be particularly relevant for natural language processing (NLP), experiencing a rapid spread and wide adoption within recent years. Given the increasing amount of research work in this area, several KG-related approaches have been surveyed in the NLP research community. However, a comprehensive study that categorizes established topics and reviews the maturity of individual research streams remains absent to this day. Contributing to closing this gap, we systematically analyzed 507 papers from the literature on KGs in NLP. Our survey encompasses a multifaceted review of tasks, research types, and contributions. As a result, we present a structured overview of the research landscape, provide a taxonomy of tasks, summarize our findings, and highlight directions for future work.

Incompleteness is a common problem for existing knowledge graphs (KGs), and the completion of KG which aims to predict links between entities is challenging. Most existing KG completion methods only consider the direct relation between nodes and ignore the relation paths which contain useful information for link prediction. Recently, a few methods take relation paths into consideration but pay less attention to the order of relations in paths which is important for reasoning. In addition, these path-based models always ignore nonlinear contributions of path features for link prediction. To solve these problems, we propose a novel KG completion method named OPTransE. Instead of embedding both entities of a relation into the same latent space as in previous methods, we project the head entity and the tail entity of each relation into different spaces to guarantee the order of relations in the path. Meanwhile, we adopt a pooling strategy to extract nonlinear and complex features of different paths to further improve the performance of link prediction. Experimental results on two benchmark datasets show that the proposed model OPTransE performs better than state-of-the-art methods.

We examine the problem of question answering over knowledge graphs, focusing on simple questions that can be answered by the lookup of a single fact. Adopting a straightforward decomposition of the problem into entity detection, entity linking, relation prediction, and evidence combination, we explore simple yet strong baselines. On the popular SimpleQuestions dataset, we find that basic LSTMs and GRUs plus a few heuristics yield accuracies that approach the state of the art, and techniques that do not use neural networks also perform reasonably well. These results show that gains from sophisticated deep learning techniques proposed in the literature are quite modest and that some previous models exhibit unnecessary complexity.

Neural machine translation (NMT) is a deep learning based approach for machine translation, which yields the state-of-the-art translation performance in scenarios where large-scale parallel corpora are available. Although the high-quality and domain-specific translation is crucial in the real world, domain-specific corpora are usually scarce or nonexistent, and thus vanilla NMT performs poorly in such scenarios. Domain adaptation that leverages both out-of-domain parallel corpora as well as monolingual corpora for in-domain translation, is very important for domain-specific translation. In this paper, we give a comprehensive survey of the state-of-the-art domain adaptation techniques for NMT.

Recently, deep learning has achieved very promising results in visual object tracking. Deep neural networks in existing tracking methods require a lot of training data to learn a large number of parameters. However, training data is not sufficient for visual object tracking as annotations of a target object are only available in the first frame of a test sequence. In this paper, we propose to learn hierarchical features for visual object tracking by using tree structure based Recursive Neural Networks (RNN), which have fewer parameters than other deep neural networks, e.g. Convolutional Neural Networks (CNN). First, we learn RNN parameters to discriminate between the target object and background in the first frame of a test sequence. Tree structure over local patches of an exemplar region is randomly generated by using a bottom-up greedy search strategy. Given the learned RNN parameters, we create two dictionaries regarding target regions and corresponding local patches based on the learned hierarchical features from both top and leaf nodes of multiple random trees. In each of the subsequent frames, we conduct sparse dictionary coding on all candidates to select the best candidate as the new target location. In addition, we online update two dictionaries to handle appearance changes of target objects. Experimental results demonstrate that our feature learning algorithm can significantly improve tracking performance on benchmark datasets.

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