The finite models of a universal sentence $\Phi$ in a finite relational signature are the age of a structure if and only if $\Phi$ has the joint embedding property. We prove that the computational problem whether a given universal sentence $\Phi$ has the joint embedding property is undecidable, even if $\Phi$ is additionally Horn and the signature of $\Phi$ only contains relation symbols of arity at most two.
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Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes for this task, overtaking classical methods based on fixed molecular kernels. However, they still appear very limited from a theoretical perspective, since regular GNNs cannot distinguish certain types of graphs. In this work we close this gap between theory and practice. We show that GNNs with directed edge embeddings and two-hop message passing are indeed universal approximators for predictions that are invariant to translation, and equivariant to permutation and rotation. We then leverage these insights and multiple structural improvements to propose the geometric message passing neural network (GemNet). We demonstrate the benefits of the proposed changes in multiple ablation studies. GemNet outperforms previous models on the COLL, MD17, and OC20 datasets by 34%, 41%, and 20%, respectively, and performs especially well on the most challenging molecules. Our implementation is available online.
We consider the problem of in-order packet transmission over a cascade of packet-erasure links with acknowledgment (ACK) signals, interconnected by relays. We treat first the case of transmitting a single packet, in which ACKs are unnecessary, over links with independent identically distributed erasures. For this case, we derive tight upper and lower bounds on the probability of arrive failure within an allowed end-to-end communication delay over a given number of links. When the number of links is commensurate with the allowed delay, we determine the maximal ratio between the two -- coined information velocity -- for which the arrive-failure probability decays to zero; we further derive bounds on the arrive-failure probability when the ratio is below the information velocity, determine the exponential arrive-failure decay rate, and extend the treatment to links with different erasure probabilities. We then elevate all these results for a stream of packets with independent geometrically distributed interarrival times, and prove that the information velocity and the exponential decay rate remain the same for any stationary ergodic arrival process and for deterministic interarrival times. We demonstrate the significance of the derived fundamental limits -- the information velocity and the arrive-failure exponential decay rate -- by comparing them to simulation results.
Several queries and scores have recently been proposed to explain individual predictions over ML models. Given the need for flexible, reliable, and easy-to-apply interpretability methods for ML models, we foresee the need for developing declarative languages to naturally specify different explainability queries. We do this in a principled way by rooting such a language in a logic, called FOIL, that allows for expressing many simple but important explainability queries, and might serve as a core for more expressive interpretability languages. We study the computational complexity of FOIL queries over two classes of ML models often deemed to be easily interpretable: decision trees and OBDDs. Since the number of possible inputs for an ML model is exponential in its dimension, the tractability of the FOIL evaluation problem is delicate but can be achieved by either restricting the structure of the models or the fragment of FOIL being evaluated. We also present a prototype implementation of FOIL wrapped in a high-level declarative language and perform experiments showing that such a language can be used in practice.
Graph Neural Networks (GNN) come in many flavors, but should always be either invariant (permutation of the nodes of the input graph does not affect the output) or equivariant (permutation of the input permutes the output). In this paper, we consider a specific class of invariant and equivariant networks, for which we prove new universality theorems. More precisely, we consider networks with a single hidden layer, obtained by summing channels formed by applying an equivariant linear operator, a pointwise non-linearity and either an invariant or equivariant linear operator. Recently, Maron et al. (2019) showed that by allowing higher-order tensorization inside the network, universal invariant GNNs can be obtained. As a first contribution, we propose an alternative proof of this result, which relies on the Stone-Weierstrass theorem for algebra of real-valued functions. Our main contribution is then an extension of this result to the equivariant case, which appears in many practical applications but has been less studied from a theoretical point of view. The proof relies on a new generalized Stone-Weierstrass theorem for algebra of equivariant functions, which is of independent interest. Finally, unlike many previous settings that consider a fixed number of nodes, our results show that a GNN defined by a single set of parameters can approximate uniformly well a function defined on graphs of varying size.
Large scale knowledge graph embedding has attracted much attention from both academia and industry in the field of Artificial Intelligence. However, most existing methods concentrate solely on fact triples contained in the given knowledge graph. Inspired by the fact that logic rules can provide a flexible and declarative language for expressing rich background knowledge, it is natural to integrate logic rules into knowledge graph embedding, to transfer human knowledge to entity and relation embedding, and strengthen the learning process. In this paper, we propose a novel logic rule-enhanced method which can be easily integrated with any translation based knowledge graph embedding model, such as TransE . We first introduce a method to automatically mine the logic rules and corresponding confidences from the triples. And then, to put both triples and mined logic rules within the same semantic space, all triples in the knowledge graph are represented as first-order logic. Finally, we define several operations on the first-order logic and minimize a global loss over both of the mined logic rules and the transformed first-order logics. We conduct extensive experiments for link prediction and triple classification on three datasets: WN18, FB166, and FB15K. Experiments show that the rule-enhanced method can significantly improve the performance of several baselines. The highlight of our model is that the filtered Hits@1, which is a pivotal evaluation in the knowledge inference task, has a significant improvement (up to 700% improvement).
Meta-graph is currently the most powerful tool for similarity search on heterogeneous information networks,where a meta-graph is a composition of meta-paths that captures the complex structural information. However, current relevance computing based on meta-graph only considers the complex structural information, but ignores its embedded meta-paths information. To address this problem, we proposeMEta-GrAph-based network embedding models, called MEGA and MEGA++, respectively. The MEGA model uses normalized relevance or similarity measures that are derived from a meta-graph and its embedded meta-paths between nodes simultaneously, and then leverages tensor decomposition method to perform node embedding. The MEGA++ further facilitates the use of coupled tensor-matrix decomposition method to obtain a joint embedding for nodes, which simultaneously considers the hidden relations of all meta information of a meta-graph.Extensive experiments on two real datasets demonstrate thatMEGA and MEGA++ are more effective than state-of-the-art approaches.
Recent years have witnessed the enormous success of low-dimensional vector space representations of knowledge graphs to predict missing facts or find erroneous ones. Currently, however, it is not yet well-understood how ontological knowledge, e.g. given as a set of (existential) rules, can be embedded in a principled way. To address this shortcoming, in this paper we introduce a framework based on convex regions, which can faithfully incorporate ontological knowledge into the vector space embedding. Our technical contribution is two-fold. First, we show that some of the most popular existing embedding approaches are not capable of modelling even very simple types of rules. Second, we show that our framework can represent ontologies that are expressed using so-called quasi-chained existential rules in an exact way, such that any set of facts which is induced using that vector space embedding is logically consistent and deductively closed with respect to the input ontology.
Many resource allocation problems in the cloud can be described as a basic Virtual Network Embedding Problem (VNEP): finding mappings of request graphs (describing the workloads) onto a substrate graph (describing the physical infrastructure). In the offline setting, the two natural objectives are profit maximization, i.e., embedding a maximal number of request graphs subject to the resource constraints, and cost minimization, i.e., embedding all requests at minimal overall cost. The VNEP can be seen as a generalization of classic routing and call admission problems, in which requests are arbitrary graphs whose communication endpoints are not fixed. Due to its applications, the problem has been studied intensively in the networking community. However, the underlying algorithmic problem is hardly understood. This paper presents the first fixed-parameter tractable approximation algorithms for the VNEP. Our algorithms are based on randomized rounding. Due to the flexible mapping options and the arbitrary request graph topologies, we show that a novel linear program formulation is required. Only using this novel formulation the computation of convex combinations of valid mappings is enabled, as the formulation needs to account for the structure of the request graphs. Accordingly, to capture the structure of request graphs, we introduce the graph-theoretic notion of extraction orders and extraction width and show that our algorithms have exponential runtime in the request graphs' maximal width. Hence, for request graphs of fixed extraction width, we obtain the first polynomial-time approximations. Studying the new notion of extraction orders we show that (i) computing extraction orders of minimal width is NP-hard and (ii) that computing decomposable LP solutions is in general NP-hard, even when restricting request graphs to planar ones.
This paper proposes a new architecture - Attentive Tensor Product Learning (ATPL) - to represent grammatical structures in deep learning models. ATPL is a new architecture to bridge this gap by exploiting Tensor Product Representations (TPR), a structured neural-symbolic model developed in cognitive science, aiming to integrate deep learning with explicit language structures and rules. The key ideas of ATPL are: 1) unsupervised learning of role-unbinding vectors of words via TPR-based deep neural network; 2) employing attention modules to compute TPR; and 3) integration of TPR with typical deep learning architectures including Long Short-Term Memory (LSTM) and Feedforward Neural Network (FFNN). The novelty of our approach lies in its ability to extract the grammatical structure of a sentence by using role-unbinding vectors, which are obtained in an unsupervised manner. This ATPL approach is applied to 1) image captioning, 2) part of speech (POS) tagging, and 3) constituency parsing of a sentence. Experimental results demonstrate the effectiveness of the proposed approach.
Knowledge graphs contain rich relational structures of the world, and thus complement data-driven machine learning in heterogeneous data. One of the most effective methods in representing knowledge graphs is to embed symbolic relations and entities into continuous spaces, where relations are approximately linear translation between projected images of entities in the relation space. However, state-of-the-art relation projection methods such as TransR, TransD or TransSparse do not model the correlation between relations, and thus are not scalable to complex knowledge graphs with thousands of relations, both in computational demand and in statistical robustness. To this end we introduce TransF, a novel translation-based method which mitigates the burden of relation projection by explicitly modeling the basis subspaces of projection matrices. As a result, TransF is far more light weight than the existing projection methods, and is robust when facing a high number of relations. Experimental results on the canonical link prediction task show that our proposed model outperforms competing rivals by a large margin and achieves state-of-the-art performance. Especially, TransF improves by 9%/5% in the head/tail entity prediction task for N-to-1/1-to-N relations over the best performing translation-based method.
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