In the classical decision-making literature, this is achieved by two interweaving processes, policyevaluation and policyimprovement (Sutton and Barto,2018).

This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables.

In tasks aiming for long-term returns, planning becomes essential. We study generative modeling for planning with datasets repurposed from offline reinforcement learning. Specifically, we identify temporal consistency in the absence of step-wise rewards as one key technical challenge. We introduce the Latent Plan Transformer (LPT), a novel model that leverages a latent variable to connect a Transformer-based trajectory generator and the final return. LPT can be learned with maximum likelihood estimation on trajectory-return pairs.

In tasks aiming for long-term returns, planning becomes essential.

This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables.

In tasks aiming for long-term returns, planning becomes essential. We study generative modeling for planning with datasets repurposed from offline reinforcement learning. Specifically, we identify temporal consistency in the absence of step-wise rewards as one key technical challenge. We introduce the Latent Plan Transformer (LPT), a novel model that leverages a latent variable to connect a Transformer- based trajectory generator and the final return. LPT can be learned with maximum likelihood estimation on trajectory-return pairs.

Designing molecules with desirable properties, such as drug-likeliness and high binding affinities towards protein targets, is a challenging problem. In this paper, we propose the Dual-Space Optimization (DSO) method that integrates latent space sampling and data space selection to solve this problem. DSO iteratively updates a latent space generative model and a synthetic dataset in an optimization process that gradually shifts the generative model and the synthetic data towards regions of desired property values. Our generative model takes the form of a Latent Prompt Transformer (LPT) where the latent vector serves as the prompt of a causal transformer. Our extensive experiments demonstrate effectiveness of the proposed method, which sets new performance benchmarks across single-objective, multi-objective and constrained molecule design tasks.

In tasks aiming for long-term returns, planning becomes necessary. We study generative modeling for planning with datasets repurposed from offline reinforcement learning. Specifically, we identify temporal consistency in the absence of step-wise rewards as one key technical challenge. We introduce the Latent Plan Transformer (LPT), a novel model that leverages a latent space to connect a Transformer-based trajectory generator and the final return. LPT can be learned with maximum likelihood estimation on trajectory-return pairs. In learning, posterior sampling of the latent variable naturally gathers sub-trajectories to form a consistent abstraction despite the finite context. During test time, the latent variable is inferred from an expected return before policy execution, realizing the idea of planning as inference. It then guides the autoregressive policy throughout the episode, functioning as a plan. Our experiments demonstrate that LPT can discover improved decisions from suboptimal trajectories. It achieves competitive performance across several benchmarks, including Gym-Mujoco, Maze2D, and Connect Four, exhibiting capabilities of nuanced credit assignments, trajectory stitching, and adaptation to environmental contingencies. These results validate that latent variable inference can be a strong alternative to step-wise reward prompting.

Embedding tables are usually huge in click-through rate (CTR) prediction models. To train and deploy the CTR models efficiently and economically, it is necessary to compress their embedding tables at the training stage. To this end, we formulate a novel quantization training paradigm to compress the embeddings from the training stage, termed low-precision training (LPT). Also, we provide theoretical analysis on its convergence. The results show that stochastic weight quantization has a faster convergence rate and a smaller convergence error than deterministic weight quantization in LPT. Further, to reduce the accuracy degradation, we propose adaptive low-precision training (ALPT) that learns the step size (i.e., the quantization resolution) through gradient descent. Experiments on two real-world datasets confirm our analysis and show that ALPT can significantly improve the prediction accuracy, especially at extremely low bit widths. For the first time in CTR models, we successfully train 8-bit embeddings without sacrificing prediction accuracy. The code of ALPT is publicly available.

Prompt tuning is a parameter-efficient tuning (PETuning) method for utilizing pre-trained models (PTMs) that simply prepends a soft prompt to the input and only optimizes the prompt to adapt PTMs to downstream tasks. Although it is parameter- and deployment-efficient, its performance still lags behind other state-of-the-art PETuning methods. Besides, the training cost of prompt tuning is not significantly reduced due to the back-propagation through the entire model. Through empirical analyses, we shed some light on the lagging performance of prompt tuning and recognize a trade-off between the propagation distance from label signals to the inserted prompt and the influence of the prompt on model outputs. Further, we present Late Prompt Tuning (LPT) that inserts a late prompt into an intermediate layer of the PTM instead of the input layer or all layers. The late prompt is obtained by a neural prompt generator conditioned on the hidden states before the prompt insertion layer and therefore is instance-dependent. Through extensive experimental results across various tasks and PTMs, we show that LPT can achieve competitive performance to full model tuning and other PETuning methods under both full-data and few-shot scenarios while possessing faster training speed and lower memory cost.