Yian Wang

Jingbang Chen, Yian Wang, Xingwei Qu et al. · mila

Molecular dynamics simulations have emerged as a fundamental instrument for studying biomolecules. At the same time, it is desirable to perform simulations of a collection of particles under various conditions in which the molecules can fluctuate. In this paper, we explore and adapt the soft prompt-based learning method to molecular dynamics tasks. Our model can remarkably generalize to unseen and out-of-distribution scenarios with limited training data. While our work focuses on temperature as a test case, the versatility of our approach allows for efficient simulation through any continuous dynamic conditions, such as pressure and volumes. Our framework has two stages: 1) Pre-trains with data mixing technique, augments molecular structure data and temperature prompts, then applies a curriculum learning method by increasing the ratio of them smoothly. 2) Meta-learning-based fine-tuning framework improves sample-efficiency of fine-tuning process and gives the soft prompt-tuning better initialization points. Comprehensive experiments reveal that our framework excels in accuracy for in-domain data and demonstrates strong generalization capabilities for unseen and out-of-distribution samples.

Xiaowen Qiu, Yian Wang, Jiting Cai et al.

Automatically generating training supervision for embodied tasks is crucial, as manual designing is tedious and not scalable. While prior works use large language models (LLMs) or vision-language models (VLMs) to generate rewards, these approaches are largely limited to simple tasks with well-defined rewards, such as pick-and-place. This limitation arises because LLMs struggle to interpret complex scenes compressed into text or code due to their restricted input modality, while VLM-based rewards, though better at visual perception, remain limited by their less expressive output modality. To address these challenges, we leverage the imagination capability of general-purpose video generation models. Given an initial simulation frame and a textual task description, the video generation model produces a video demonstrating task completion with correct semantics. We then extract rich supervisory signals from the generated video, including 6D object pose sequences, 2D segmentations, and estimated depth, to facilitate task learning in simulation. Our approach significantly improves supervision quality for complex embodied tasks, enabling large-scale training in simulators.