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For example, in machine translation tasks, to achieve bidirectional translation between two languages, the source corpus is often used as the target corpus, which involves the training of two models with opposite directions. The question of which one can adapt most quickly to a domain shift is of significant importance in many fields. Specifically, consider an original distribution p that changes due to an unknown intervention, resulting in a modified distribution p*. In aligning p with p*, several factors can affect the adaptation rate, including the causal dependencies between variables in p. In real-life scenarios, however, we have to consider the fairness of the training process, and it is particularly crucial to involve a sensitive variable (bias) present between a cause and an effect variable. To explore this scenario, we examine a simple structural causal model (SCM) with a cause-bias-effect structure, where variable A acts as a sensitive variable between cause (X) and effect (Y). The two models, respectively, exhibit consistent and contrary cause-effect directions in the cause-bias-effect SCM. After conducting unknown interventions on variables within the SCM, we can simulate some kinds of domain shifts for analysis. We then compare the adaptation speeds of two models across four shift scenarios. Additionally, we prove the connection between the adaptation speeds of the two models across all interventions.

Signalling pathways are conserved across different species, therefore making yeast a model organism to study these via disruption of kinase activity. Yeast has 159 genes that encode protein kinases and phosphatases, and 136 of these have counterparts in humans. Therefore any insight in this model organism could potentially offer indications of mechanisms of action in the human kinome. The study utilises a Prolog-based approach, data from a yeast kinase deletions strains study and publicly available kinase-protein associations. Prolog, a programming language that is well-suited for symbolic reasoning is used to reason over the data and infer compensatory kinase networks. This approach is based on the idea that when a kinase is knocked out, other kinases may compensate for this loss of activity. Background knowledge on kinases targeting proteins is used to guide the analysis. This knowledge is used to infer the potential compensatory interactions between kinases based on the changes in phosphorylation observed in the phosphoproteomics data from the yeast study. The results demonstrate the effectiveness of the Prolog-based approach in analysing complex cell signalling mechanisms in yeast. The inferred compensatory kinase networks provide new insights into the regulation of cell signalling in yeast and may aid in the identification of potential therapeutic targets for modulating signalling pathways in yeast and other organisms.

We propose Flexible Vertical Federated Learning (Flex-VFL), a distributed machine algorithm that trains a smooth, non-convex function in a distributed system with vertically partitioned data. We consider a system with several parties that wish to collaboratively learn a global function. Each party holds a local dataset; the datasets have different features but share the same sample ID space. The parties are heterogeneous in nature: the parties' operating speeds, local model architectures, and optimizers may be different from one another and, further, they may change over time. To train a global model in such a system, Flex-VFL utilizes a form of parallel block coordinate descent, where parties train a partition of the global model via stochastic coordinate descent. We provide theoretical convergence analysis for Flex-VFL and show that the convergence rate is constrained by the party speeds and local optimizer parameters. We apply this analysis and extend our algorithm to adapt party learning rates in response to changing speeds and local optimizer parameters. Finally, we compare the convergence time of Flex-VFL against synchronous and asynchronous VFL algorithms, as well as illustrate the effectiveness of our adaptive extension.

Deep Learning (DL) models have become popular for solving complex problems, but they have limitations such as the need for high-quality training data, lack of transparency, and robustness issues. Neuro-Symbolic AI has emerged as a promising approach combining the strengths of neural networks and symbolic reasoning. Symbolic knowledge injection (SKI) techniques are a popular method to incorporate symbolic knowledge into sub-symbolic systems. This work proposes solutions to improve the knowledge injection process and integrate elements of ML and logic into multi-agent systems (MAS).

Automated Machine Learning (AutoML) is an area of research that focuses on developing methods to generate machine learning models automatically. The idea of being able to build machine learning models with very little human intervention represents a great opportunity for the practice of applied machine learning. However, there is very little information on how to design an AutoML system in practice. Most of the research focuses on the problems facing optimization algorithms and leaves out the details of how that would be done in practice. In this paper, we propose a frame of reference for building general AutoML systems. Through a narrative review of the main approaches in the area, our main idea is to distill the fundamental concepts in order to support them in a single design. Finally, we discuss some open problems related to the application of AutoML for future research.

Recently, graph neural networks have been gaining a lot of attention to simulate dynamical systems due to their inductive nature leading to zero-shot generalizability. Similarly, physics-informed inductive biases in deep-learning frameworks have been shown to give superior performance in learning the dynamics of physical systems. There is a growing volume of literature that attempts to combine these two approaches. Here, we evaluate the performance of thirteen different graph neural networks, namely, Hamiltonian and Lagrangian graph neural networks, graph neural ODE, and their variants with explicit constraints and different architectures. We briefly explain the theoretical formulation highlighting the similarities and differences in the inductive biases and graph architecture of these systems. We evaluate these models on spring, pendulum, gravitational, and 3D deformable solid systems to compare the performance in terms of rollout error, conserved quantities such as energy and momentum, and generalizability to unseen system sizes. Our study demonstrates that GNNs with additional inductive biases, such as explicit constraints and decoupling of kinetic and potential energies, exhibit significantly enhanced performance. Further, all the physics-informed GNNs exhibit zero-shot generalizability to system sizes an order of magnitude larger than the training system, thus providing a promising route to simulate large-scale realistic systems.

We consider the problem of explaining the predictions of graph neural networks (GNNs), which otherwise are considered as black boxes. Existing methods invariably focus on explaining the importance of graph nodes or edges but ignore the substructures of graphs, which are more intuitive and human-intelligible. In this work, we propose a novel method, known as SubgraphX, to explain GNNs by identifying important subgraphs. Given a trained GNN model and an input graph, our SubgraphX explains its predictions by efficiently exploring different subgraphs with Monte Carlo tree search. To make the tree search more effective, we propose to use Shapley values as a measure of subgraph importance, which can also capture the interactions among different subgraphs. To expedite computations, we propose efficient approximation schemes to compute Shapley values for graph data. Our work represents the first attempt to explain GNNs via identifying subgraphs explicitly and directly. Experimental results show that our SubgraphX achieves significantly improved explanations, while keeping computations at a reasonable level.

Although measuring held-out accuracy has been the primary approach to evaluate generalization, it often overestimates the performance of NLP models, while alternative approaches for evaluating models either focus on individual tasks or on specific behaviors. Inspired by principles of behavioral testing in software engineering, we introduce CheckList, a task-agnostic methodology for testing NLP models. CheckList includes a matrix of general linguistic capabilities and test types that facilitate comprehensive test ideation, as well as a software tool to generate a large and diverse number of test cases quickly. We illustrate the utility of CheckList with tests for three tasks, identifying critical failures in both commercial and state-of-art models. In a user study, a team responsible for a commercial sentiment analysis model found new and actionable bugs in an extensively tested model. In another user study, NLP practitioners with CheckList created twice as many tests, and found almost three times as many bugs as users without it.

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.

Dynamic programming (DP) solves a variety of structured combinatorial problems by iteratively breaking them down into smaller subproblems. In spite of their versatility, DP algorithms are usually non-differentiable, which hampers their use as a layer in neural networks trained by backpropagation. To address this issue, we propose to smooth the max operator in the dynamic programming recursion, using a strongly convex regularizer. This allows to relax both the optimal value and solution of the original combinatorial problem, and turns a broad class of DP algorithms into differentiable operators. Theoretically, we provide a new probabilistic perspective on backpropagating through these DP operators, and relate them to inference in graphical models. We derive two particular instantiations of our framework, a smoothed Viterbi algorithm for sequence prediction and a smoothed DTW algorithm for time-series alignment. We showcase these instantiations on two structured prediction tasks and on structured and sparse attention for neural machine translation.