Shangzhe Li

Xueyuan Chen, Shangzhe Li, Ruomei Liu et al.

Trapped by the label scarcity in molecular property prediction and drug design, graph contrastive learning (GCL) came forward. Leading contrastive learning works show two kinds of view generators, that is, random or learnable data corruption and domain knowledge incorporation. While effective, the two ways also lead to molecular semantics altering and limited generalization capability, respectively. To this end, we relate the \textbf{L}in\textbf{E} graph with \textbf{MO}lecular graph co\textbf{N}trastive learning and propose a novel method termed \textit{LEMON}. Specifically, by contrasting the given graph with the corresponding line graph, the graph encoder can freely encode the molecular semantics without omission. Furthermore, we present a new patch with edge attribute fusion and two local contrastive losses enhance information transmission and tackle hard negative samples. Compared with state-of-the-art (SOTA) methods for view generation, superior performance on molecular property prediction suggests the effectiveness of our proposed framework.

Shangzhe Li, Xinhua Zhang

Batch offline data have been shown considerably beneficial for reinforcement learning. Their benefit is further amplified by upsampling with generative models. In this paper, we consider a novel opportunity where interaction with environment is feasible, but only restricted to observations, i.e., \textit{no reward} feedback is available. This setting is broadly applicable, as simulators or even real cyber-physical systems are often accessible, while in contrast reward is often difficult or expensive to obtain. As a result, the learner must make good sense of the offline data to synthesize an efficient scheme of querying the transition of state. Our method first leverages online interactions to generate high-return trajectories via conditional diffusion models. They are then blended with the original offline trajectories through a stitching algorithm, and the resulting augmented data can be applied generically to downstream reinforcement learners. Superior empirical performance is demonstrated over state-of-the-art data augmentation methods that are extended to utilize state-only interactions.

Zishun Yu, Shangzhe Li, Xinhua Zhang

Large language models have led to significant progress across many NLP tasks, although their massive sizes often incur substantial computational costs. Distillation has become a common practice to compress these large and highly capable models into smaller, more efficient ones. Many existing language model distillation methods can be viewed as behavior cloning from the perspective of imitation learning or inverse reinforcement learning. This viewpoint has inspired subsequent studies that leverage (inverse) reinforcement learning techniques, including variations of behavior cloning and temporal difference learning methods. Rather than proposing yet another specific temporal difference method, we introduce a general framework for temporal difference-based distillation by exploiting the distributional sparsity of the teacher model. Specifically, it is often observed that language models assign most probability mass to a small subset of tokens. Motivated by this observation, we design a temporal difference learning framework that operates on a reduced action space (a subset of vocabulary), and demonstrate how practical algorithms can be derived and the resulting performance improvements.