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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.

Slow concept drift is a ubiquitous, yet under-studied problem in practical machine learning systems. In such settings, although recent data is more indicative of future data, naively prioritizing recent instances runs the risk of losing valuable information from the past. We propose an optimization-driven approach towards balancing instance importance over large training windows. First, we model instance relevance using a mixture of multiple timescales of decay, allowing us to capture rich temporal trends. Second, we learn an auxiliary scorer model that recovers the appropriate mixture of timescales as a function of the instance itself. Finally, we propose a nested optimization objective for learning the scorer, by which it maximizes forward transfer for the learned model. Experiments on a large real-world dataset of 39M photos over a 9 year period show upto 15% relative gains in accuracy compared to other robust learning baselines. We replicate our gains on two collections of real-world datasets for non-stationary learning, and extend our work to continual learning settings where, too, we beat SOTA methods by large margins.

Recently, reputation-based indirect reciprocity has been widely applied to the study on fairness behavior. Previous works mainly investigate indirect reciprocity by considering compulsory participation. While in reality, individuals may choose voluntary participation according to the opponent's reputation. It is still unclear how such reputation-based voluntary participation influences the evolution of fairness. To address this question, we introduce indirect reciprocity with voluntary participation into the dictator game (DG). We respectively consider good dictators or recipients can voluntarily participate in games when the opponents are assessed as bad. We theoretically calculate the fairness level under all social norms of third-order information. Our findings reveal that several social norms induce the high fairness level in both scenarios. However, more social norms lead to a high fairness level for voluntary participation of recipients, compared with the one of good dictators. The results also hold when the probability of voluntary participation is not low. Our results demonstrate that recipients' voluntary participation is more effective in promoting the emergence of fairness behavior.

While there has been significant progress in curriculum learning and continuous learning for training agents to generalize across a wide variety of environments in the context of single-agent reinforcement learning, it is unclear if these algorithms would still be valid in a multi-agent setting. In a competitive setting, a learning agent can be trained by making it compete with a curriculum of increasingly skilled opponents. However, a general intelligent agent should also be able to learn to act around other agents and cooperate with them to achieve common goals. When cooperating with other agents, the learning agent must (a) learn how to perform the task (or subtask), and (b) increase the overall team reward. In this paper, we aim to answer the question of what kind of cooperative teammate, and a curriculum of teammates should a learning agent be trained with to achieve these two objectives. Our results on the game Overcooked show that a pre-trained teammate who is less skilled is the best teammate for overall team reward but the worst for the learning of the agent. Moreover, somewhat surprisingly, a curriculum of teammates with decreasing skill levels performs better than other types of curricula.

This study introduces an innovative framework designed to automate tasks by interacting with UIs through a sequential, human-like problem-solving approach. Our approach initially transforms UI screenshots into natural language explanations through a vision-based UI analysis, circumventing traditional view hierarchy limitations. It then methodically engages with each interface, guiding the LLM to pinpoint and act on relevant UI elements, thus bolstering both precision and functionality. Employing the ERNIE Bot LLM, our approach has been demonstrated to surpass existing methodologies. It delivers superior UI interpretation across various datasets and exhibits remarkable efficiency in automating varied tasks on an Android smartphone, outperforming human capabilities in intricate tasks and significantly enhancing the PBD process.

Random Forest is a machine learning method that offers many advantages, including the ability to easily measure variable importance. Class balancing technique is a well-known solution to deal with class imbalance problem. However, it has not been actively studied on RF variable importance. In this paper, we study the effect of class balancing on RF variable importance. Our simulation results show that over-sampling is effective in correctly measuring variable importance in class imbalanced situations with small sample size, while under-sampling fails to differentiate important and non-informative variables. We then propose a variable selection algorithm that utilizes RF variable importance and its confidence interval. Through an experimental study using many real and artificial datasets, we demonstrate that our proposed algorithm efficiently selects an optimal feature set, leading to improved prediction performance in class imbalance problem.

Due to the advantages of leveraging unlabeled data and learning meaningful representations, semi-supervised learning and contrastive learning have been progressively combined to achieve better performances in popular applications with few labeled data and abundant unlabeled data. One common manner is assigning pseudo-labels to unlabeled samples and selecting positive and negative samples from pseudo-labeled samples to apply contrastive learning. However, the real-world data may be imbalanced, causing pseudo-labels to be biased toward the majority classes and further undermining the effectiveness of contrastive learning. To address the challenge, we propose Contrastive Learning with Augmented Features (CLAF). We design a class-dependent feature augmentation module to alleviate the scarcity of minority class samples in contrastive learning. For each pseudo-labeled sample, we select positive and negative samples from labeled data instead of unlabeled data to compute contrastive loss. Comprehensive experiments on imbalanced image classification datasets demonstrate the effectiveness of CLAF in the context of imbalanced semi-supervised learning.

We describe ACE0, a lightweight platform for evaluating the suitability and viability of AI methods for behaviour discovery in multiagent simulations. Specifically, ACE0 was designed to explore AI methods for multi-agent simulations used in operations research studies related to new technologies such as autonomous aircraft. Simulation environments used in production are often high-fidelity, complex, require significant domain knowledge and as a result have high R&D costs. Minimal and lightweight simulation environments can help researchers and engineers evaluate the viability of new AI technologies for behaviour discovery in a more agile and potentially cost effective manner. In this paper we describe the motivation for the development of ACE0.We provide a technical overview of the system architecture, describe a case study of behaviour discovery in the aerospace domain, and provide a qualitative evaluation of the system. The evaluation includes a brief description of collaborative research projects with academic partners, exploring different AI behaviour discovery methods.

There recently has been a surge of interest in developing a new class of deep learning (DL) architectures that integrate an explicit time dimension as a fundamental building block of learning and representation mechanisms. In turn, many recent results show that topological descriptors of the observed data, encoding information on the shape of the dataset in a topological space at different scales, that is, persistent homology of the data, may contain important complementary information, improving both performance and robustness of DL. As convergence of these two emerging ideas, we propose to enhance DL architectures with the most salient time-conditioned topological information of the data and introduce the concept of zigzag persistence into time-aware graph convolutional networks (GCNs). Zigzag persistence provides a systematic and mathematically rigorous framework to track the most important topological features of the observed data that tend to manifest themselves over time. To integrate the extracted time-conditioned topological descriptors into DL, we develop a new topological summary, zigzag persistence image, and derive its theoretical stability guarantees. We validate the new GCNs with a time-aware zigzag topological layer (Z-GCNETs), in application to traffic forecasting and Ethereum blockchain price prediction. Our results indicate that Z-GCNET outperforms 13 state-of-the-art methods on 4 time series datasets.

Representation learning on a knowledge graph (KG) is to embed entities and relations of a KG into low-dimensional continuous vector spaces. Early KG embedding methods only pay attention to structured information encoded in triples, which would cause limited performance due to the structure sparseness of KGs. Some recent attempts consider paths information to expand the structure of KGs but lack explainability in the process of obtaining the path representations. In this paper, we propose a novel Rule and Path-based Joint Embedding (RPJE) scheme, which takes full advantage of the explainability and accuracy of logic rules, the generalization of KG embedding as well as the supplementary semantic structure of paths. Specifically, logic rules of different lengths (the number of relations in rule body) in the form of Horn clauses are first mined from the KG and elaborately encoded for representation learning. Then, the rules of length 2 are applied to compose paths accurately while the rules of length 1 are explicitly employed to create semantic associations among relations and constrain relation embeddings. Besides, the confidence level of each rule is also considered in optimization to guarantee the availability of applying the rule to representation learning. Extensive experimental results illustrate that RPJE outperforms other state-of-the-art baselines on KG completion task, which also demonstrate the superiority of utilizing logic rules as well as paths for improving the accuracy and explainability of representation learning.