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Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not static but in continuous motion in the 3D Euclidean space, forming a potential energy surface. Therefore, it is desirable to generate multiple conformations in advance and extract molecular representations using a 4D-QSAR model that incorporates multiple conformations. However, this approach is impractical for drug and material discovery tasks because of the computational cost of obtaining multiple conformations. To address this issue, we propose a pre-training method for molecular GNNs using an existing dataset of molecular conformations to generate a latent vector universal to multiple conformations from a 2D molecular graph. Our method, called Boltzmann GNN, is formulated by maximizing the conditional marginal likelihood of a conditional generative model for conformations generation. We show that our model has a better prediction performance for molecular properties than existing pre-training methods using molecular graphs and three-dimensional molecular structures.

This paper focuses on the analysis of the application effectiveness of the integration of deep learning and computer vision technologies. Deep learning achieves a historic breakthrough by constructing hierarchical neural networks, enabling end-to-end feature learning and semantic understanding of images. The successful experiences in the field of computer vision provide strong support for training deep learning algorithms. The tight integration of these two fields has given rise to a new generation of advanced computer vision systems, significantly surpassing traditional methods in tasks such as machine vision image classification and object detection. In this paper, typical image classification cases are combined to analyze the superior performance of deep neural network models while also pointing out their limitations in generalization and interpretability, proposing directions for future improvements. Overall, the efficient integration and development trend of deep learning with massive visual data will continue to drive technological breakthroughs and application expansion in the field of computer vision, making it possible to build truly intelligent machine vision systems. This deepening fusion paradigm will powerfully promote unprecedented tasks and functions in computer vision, providing stronger development momentum for related disciplines and industries.

We examine data-processing of Markov chains through the lens of information geometry. We first establish a theory of congruent Markov morphisms within the framework of stochastic matrices. Specifically, we introduce and justify the concept of a linear right inverse (congruent embedding) for lumping, a well-known operation used in Markov chains to extract coarse information. Furthermore, we inspect information projections onto geodesically convex sets of stochastic matrices, and show that under some conditions, projecting (m-projection) onto doubly convex submanifolds can be regarded as a form of data-processing. Finally, we show that the family of lumpable stochastic matrices can be meaningfully endowed with the structure of a foliated manifold and motivate our construction in the context of embedded models and inference.

Existing score-distilling text-to-3D generation techniques, despite their considerable promise, often encounter the view inconsistency problem. One of the most notable issues is the Janus problem, where the most canonical view of an object (\textit{e.g}., face or head) appears in other views. In this work, we explore existing frameworks for score-distilling text-to-3D generation and identify the main causes of the view inconsistency problem -- the embedded bias of 2D diffusion models. Based on these findings, we propose two approaches to debias the score-distillation frameworks for view-consistent text-to-3D generation. Our first approach, called score debiasing, involves cutting off the score estimated by 2D diffusion models and gradually increasing the truncation value throughout the optimization process. Our second approach, called prompt debiasing, identifies conflicting words between user prompts and view prompts using a language model, and adjusts the discrepancy between view prompts and the viewing direction of an object. Our experimental results show that our methods improve the realism of the generated 3D objects by significantly reducing artifacts and achieve a good trade-off between faithfulness to the 2D diffusion models and 3D consistency with little overhead. Our project page is available at~\url{//susunghong.github.io/Debiased-Score-Distillation-Sampling/}.

Group equivariance ensures consistent responses to group transformations of the input, leading to more robust models and enhanced generalization capabilities. However, this property can lead to overly constrained models if the symmetries considered in the group differ from those observed in data. While common methods address this by determining the appropriate level of symmetry at the dataset level, they are limited to supervised settings and ignore scenarios in which multiple levels of symmetry co-exist in the same dataset. For instance, pictures of cars and planes exhibit different levels of rotation, yet both are included in the CIFAR-10 dataset. In this paper, we propose a method able to detect the level of symmetry of each input without the need for labels. To this end, we derive a sufficient and necessary condition to learn the distribution of symmetries in the data. Using the learned distribution, we generate pseudo-labels that allow us to learn the levels of symmetry of each input in a self-supervised manner. We validate the effectiveness of our approach on synthetic datasets with different per-class levels of symmetries e.g. MNISTMultiple, in which digits are uniformly rotated within a class-dependent interval. We demonstrate that our method can be used for practical applications such as the generation of standardized datasets in which the symmetries are not present, as well as the detection of out-of-distribution symmetries during inference. By doing so, both the generalization and robustness of non-equivariant models can be improved. Our code is publicly available at //github.com/aurban0/ssl-sym.

External and internal convertible (EIC) form-based motion control is one of the effective designs of simultaneously trajectory tracking and balance for underactuated balance robots. Under certain conditions, the EIC-based control design however leads to uncontrolled robot motion. We present a Gaussian process (GP)-based data-driven learning control for underactuated balance robots with the EIC modeling structure. Two GP-based learning controllers are presented by using the EIC structure property. The partial EIC (PEIC)-based control design partitions the robotic dynamics into a fully actuated subsystem and one reduced-order underactuated system. The null-space EIC (NEIC)-based control compensates for the uncontrolled motion in a subspace, while the other closed-loop dynamics are not affected. Under the PEIC- and NEIC-based, the tracking and balance tasks are guaranteed and convergence rate and bounded errors are achieved without causing any uncontrolled motion by the original EIC-based control. We validate the results and demonstrate the GP-based learning control design performance using two inverted pendulum platforms.

The enormous amount of data to be represented using large graphs exceeds in some cases the resources of a conventional computer. Edges in particular can take up a considerable amount of memory as compared to the number of nodes. However, rigorous edge storage might not always be essential to be able to draw the needed conclusions. A similar problem takes records with many variables and attempts to extract the most discernible features. It is said that the ``dimension'' of this data is reduced. Following an approach with the same objective in mind, we can map a graph representation to a $k$-dimensional space and answer queries of neighboring nodes mainly by measuring Euclidean distances. The accuracy of our answers would decrease but would be compensated for by fuzzy logic which gives an idea about the likelihood of error. This method allows for reasonable representation in memory while maintaining a fair amount of useful information, and allows for concise embedding in $k$-dimensional Euclidean space as well as solving some problems without having to decompress the graph. Of particular interest is the case where $k=2$. Promising highly accurate experimental results are obtained and reported.

The notion of uncertainty is of major importance in machine learning and constitutes a key element of machine learning methodology. In line with the statistical tradition, uncertainty has long been perceived as almost synonymous with standard probability and probabilistic predictions. Yet, due to the steadily increasing relevance of machine learning for practical applications and related issues such as safety requirements, new problems and challenges have recently been identified by machine learning scholars, and these problems may call for new methodological developments. In particular, this includes the importance of distinguishing between (at least) two different types of uncertainty, often refereed to as aleatoric and epistemic. In this paper, we provide an introduction to the topic of uncertainty in machine learning as well as an overview of hitherto attempts at handling uncertainty in general and formalizing this distinction in particular.

The recent proliferation of knowledge graphs (KGs) coupled with incomplete or partial information, in the form of missing relations (links) between entities, has fueled a lot of research on knowledge base completion (also known as relation prediction). Several recent works suggest that convolutional neural network (CNN) based models generate richer and more expressive feature embeddings and hence also perform well on relation prediction. However, we observe that these KG embeddings treat triples independently and thus fail to cover the complex and hidden information that is inherently implicit in the local neighborhood surrounding a triple. To this effect, our paper proposes a novel attention based feature embedding that captures both entity and relation features in any given entity's neighborhood. Additionally, we also encapsulate relation clusters and multihop relations in our model. Our empirical study offers insights into the efficacy of our attention based model and we show marked performance gains in comparison to state of the art methods on all datasets.

We introduce a multi-task setup of identifying and classifying entities, relations, and coreference clusters in scientific articles. We create SciERC, a dataset that includes annotations for all three tasks and develop a unified framework called Scientific Information Extractor (SciIE) for with shared span representations. The multi-task setup reduces cascading errors between tasks and leverages cross-sentence relations through coreference links. Experiments show that our multi-task model outperforms previous models in scientific information extraction without using any domain-specific features. We further show that the framework supports construction of a scientific knowledge graph, which we use to analyze information in scientific literature.