Ziyan Wang

Ziyan Wang, Zhankun Xiong, Feng Huang et al.

Drug-drug interactions (DDIs) can result in various pharmacological changes, which can be categorized into different classes known as DDI events (DDIEs). In recent years, previously unobserved/unseen DDIEs have been emerging, posing a new classification task when unseen classes have no labelled instances in the training stage, which is formulated as a zero-shot DDIE prediction (ZS-DDIE) task. However, existing computational methods are not directly applicable to ZS-DDIE, which has two primary challenges: obtaining suitable DDIE representations and handling the class imbalance issue. To overcome these challenges, we propose a novel method named ZeroDDI for the ZS-DDIE task. Specifically, we design a biological semantic enhanced DDIE representation learning module, which emphasizes the key biological semantics and distills discriminative molecular substructure-related semantics for DDIE representation learning. Furthermore, we propose a dual-modal uniform alignment strategy to distribute drug pair representations and DDIE semantic representations uniformly in a unit sphere and align the matched ones, which can mitigate the issue of class imbalance. Extensive experiments showed that ZeroDDI surpasses the baselines and indicate that it is a promising tool for detecting unseen DDIEs. Our code has been released in https://github.com/wzy-Sarah/ZeroDDI.

Ziyan Wang, Hao Wang

Existing regression models tend to fall short in both accuracy and uncertainty estimation when the label distribution is imbalanced. In this paper, we propose a probabilistic deep learning model, dubbed variational imbalanced regression (VIR), which not only performs well in imbalanced regression but naturally produces reasonable uncertainty estimation as a byproduct. Different from typical variational autoencoders assuming I.I.D. representations (a data point's representation is not directly affected by other data points), our VIR borrows data with similar regression labels to compute the latent representation's variational distribution; furthermore, different from deterministic regression models producing point estimates, VIR predicts the entire normal-inverse-gamma distributions and modulates the associated conjugate distributions to impose probabilistic reweighting on the imbalanced data, thereby providing better uncertainty estimation. Experiments in several real-world datasets show that our VIR can outperform state-of-the-art imbalanced regression models in terms of both accuracy and uncertainty estimation. Code will soon be available at https://github.com/Wang-ML-Lab/variational-imbalanced-regression.

Ziyan Wang, Yaxuan He, Bin Liu

Graph Neural Networks (GNNs) have achieved notable success in the analysis of non-Euclidean data across a wide range of domains. However, their applicability is constrained by the dependence on the observed graph structure. To solve this problem, Latent Graph Inference (LGI) is proposed to infer a task-specific latent structure by computing similarity or edge probability of node features and then apply a GNN to produce predictions. Even so, existing approaches neglect the noise from node features, which affects generated graph structure and performance. In this work, we introduce a novel method called Probability Passing to refine the generated graph structure by aggregating edge probabilities of neighboring nodes based on observed graph. Furthermore, we continue to utilize the LGI framework, inputting the refined graph structure and node features into GNNs to obtain predictions. We name the proposed scheme as Probability Passing-based Graph Neural Network (PPGNN). Moreover, the anchor-based technique is employed to reduce complexity and improve efficiency. Experimental results demonstrate the effectiveness of the proposed method.

Ziyan wang, Longlong Ma

In Chomsky's provocative critique "The False Promise of CHATGPT," Large Language Models (LLMs) are characterized as mere pattern predictors that do not acquire languages via intrinsic causal and self-correction structures like humans, therefore are not able to distinguish impossible languages. It stands as a representative in a fundamental challenge to the intellectual foundations of AI, for it integrally synthesizes major issues in methodologies within LLMs and possesses an iconic a priori rationalist perspective. We examine this famous critic from both the perspective in pre-existing literature of linguistics and psychology as well as a research based on an experiment inquiring the capacity of learning both possible and impossible languages among LLMs. We constructed a set of syntactically impossible languages by applying certain transformations to English. These include reversing whole sentences, and adding negation based on word-count parity. Two rounds of controlled experiments were each conducted on GPT-2 small models and long short-term memory (LSTM) models. Statistical analysis (Welch's t-test) shows GPT2 small models underperform in learning all of the impossible languages compared to their performance on the possible language (p<.001). On the other hand, LSTM models' performance tallies with Chomsky's argument, suggesting the irreplaceable role of the evolution of transformer architecture. Based on theoretical analysis and empirical findings, we propose a new vision within Chomsky's theory towards LLMs, and a shift of theoretical paradigm outside Chomsky, from his "rationalist-romantics" paradigm to functionalism and empiricism in LLMs research.

Ziyan Wang, Bin Liu, Ling Xiang

Graph Neural Networks (GNNs) have recently achieved significant success, with a key operation involving the aggregation of information from neighboring nodes. Substantial researchers have focused on defining neighbors for aggregation, predominantly based on observed adjacency matrices. However, in many scenarios, the explicitly given graphs contain noise, which can be amplified during the messages-passing process. Therefore, many researchers have turned their attention to latent graph inference, specifically learning a parametric graph. To mitigate fluctuations in latent graph structure learning, this paper proposes a novel Boolean product-based graph residual connection in GNNs to link the latent graph and the original graph. It computes the Boolean product between the latent graph and the original graph at each layer to correct the learning process. The Boolean product between two adjacency matrices is equivalent to triangle detection. Accordingly, the proposed Boolean product graph neural networks can be interpreted as discovering triangular cliques from the original and the latent graph. We validate the proposed method in benchmark datasets and demonstrate its ability to enhance the performance and robustness of GNNs.

David Mguni, Usman Islam, Yaqi Sun et al.

Reinforcement learning (RL) involves performing exploratory actions in an unknown system. This can place a learning agent in dangerous and potentially catastrophic system states. Current approaches for tackling safe learning in RL simultaneously trade-off safe exploration and task fulfillment. In this paper, we introduce a new generation of RL solvers that learn to minimise safety violations while maximising the task reward to the extent that can be tolerated by the safe policy. Our approach introduces a novel two-player framework for safe RL called Distributive Exploration Safety Training Algorithm (DESTA). The core of DESTA is a game between two adaptive agents: Safety Agent that is delegated the task of minimising safety violations and Task Agent whose goal is to maximise the environment reward. Specifically, Safety Agent can selectively take control of the system at any given point to prevent safety violations while Task Agent is free to execute its policy at any other states. This framework enables Safety Agent to learn to take actions at certain states that minimise future safety violations, both during training and testing time, while Task Agent performs actions that maximise the task performance everywhere else. Theoretically, we prove that DESTA converges to stable points enabling safety violations of pretrained policies to be minimised. Empirically, we show DESTA's ability to augment the safety of existing policies and secondly, construct safe RL policies when the Task Agent and Safety Agent are trained concurrently. We demonstrate DESTA's superior performance against leading RL methods in Lunar Lander and Frozen Lake from OpenAI gym.

Shangding Gu, Jakub Grudzien Kuba, Munning Wen et al.

Developing reinforcement learning algorithms that satisfy safety constraints is becoming increasingly important in real-world applications. In multi-agent reinforcement learning (MARL) settings, policy optimisation with safety awareness is particularly challenging because each individual agent has to not only meet its own safety constraints, but also consider those of others so that their joint behaviour can be guaranteed safe. Despite its importance, the problem of safe multi-agent learning has not been rigorously studied; very few solutions have been proposed, nor a sharable testing environment or benchmarks. To fill these gaps, in this work, we formulate the safe MARL problem as a constrained Markov game and solve it with policy optimisation methods. Our solutions -- Multi-Agent Constrained Policy Optimisation (MACPO) and MAPPO-Lagrangian -- leverage the theories from both constrained policy optimisation and multi-agent trust region learning. Crucially, our methods enjoy theoretical guarantees of both monotonic improvement in reward and satisfaction of safety constraints at every iteration. To examine the effectiveness of our methods, we develop the benchmark suite of Safe Multi-Agent MuJoCo that involves a variety of MARL baselines. Experimental results justify that MACPO/MAPPO-Lagrangian can consistently satisfy safety constraints, meanwhile achieving comparable performance to strong baselines.