U, which achieves an unbiased stochastic approximation of the meta gradient for bi-level optimization.

Designing reward functions for efficiently guiding reinforcement learning (RL) agents toward specific behaviors is a complex task.

The structure of protein-protein complexes is critical for understanding binding dynamics, biological mechanisms, and intervention strategies.

Aligning the world model with the environment for the agent's specific task is crucial in model-based reinforcement learning. While value-equivalent models may achieve better task awareness than maximum-likelihood models, they sacrifice a large amount of semantic information and face implementation issues. To combine the benefits of both types of models, we propose Task-aware Environment Modeling Pipeline with bi-level Optimization (TEMPO), a bi-level model learning framework that introduces an additional level of optimization on top of a maximum-likelihood model by incorporating a meta weighter network that weights each training sample. The meta weighter in the upper level learns to generate novel sample weights by minimizing a proposed task-aware model loss. The model in the lower level focuses on important samples while maintaining rich semantic information in state representations. We evaluate TEMPO on a variety of continuous and discrete control tasks from the DeepMind Control Suite and Atari video games. Our results demonstrate that TEMPO achieves state-of-the-art performance regarding asymptotic performance, training stability, and convergence speed.

The structure of protein-protein complexes is critical for understanding binding dynamics, biological mechanisms, and intervention strategies. Rigid protein docking, a fundamental problem in this field, aims to predict the 3D structure of complexes from their unbound states without conformational changes. In this scenario, we have access to two types of valuable information: sequence-modal information, such as coevolutionary data obtained from multiple sequence alignments, and structure-modal information, including the 3D conformations of rigid structures. However, existing docking methods typically utilize single-modal information, resulting in suboptimal predictions. In this paper, we propose xTrimoBiDock (or BiDock for short), a novel rigid docking model that effectively integrates sequence-and structure-modal information through bi-level optimization. Specifically, a cross-modal transformer combines multimodal information to predict an inter-protein distance map. To achieve rigid docking, the roto-translation transformation is optimized to align the docked pose with the predicted distance map. In order to tackle this bi-level optimization problem, we unroll the gradient descent of the inner loop and further derive a better initialization for roto-translation transformation based on spectral estimation. Compared to baselines, BiDock achieves a promising result of a maximum 234% relative improvement in challenging antibody-antigen docking problem.

As illustrated by the Lottery Ticket Hypothesis (LTH), pruning also has the potential of improving their generalization ability. At the core of LTH, iterative magnitude pruning (IMP) is the predominant pruning method to successfully find'winning tickets'. Yet, the computation cost of IMP grows prohibitively as the targeted pruning ratio increases. To reduce the computation overhead, various efficient'one-shot' pruning methods have been developed, but these schemes are usually unable to find winning tickets as good as IMP. This raises the question of how to close the gap between pruning accuracy and pruning efficiency? To tackle it, we pursue the algorithmic advancement of model pruning.

Experimental results confirm the promise of the method.