Yang Pu

Pu Yang, Bin Dong

Magnetic Resonance Imaging (MRI) is a widely used medical imaging technique, but its long acquisition time can be a limiting factor in clinical settings. To address this issue, researchers have been exploring ways to reduce the acquisition time while maintaining the reconstruction quality. Previous works have focused on finding either sparse samplers with a fixed reconstructor or finding reconstructors with a fixed sampler. However, these approaches do not fully utilize the potential of joint learning of samplers and reconstructors. In this paper, we propose an alternating training framework for jointly learning a good pair of samplers and reconstructors via deep reinforcement learning (RL). In particular, we consider the process of MRI sampling as a sampling trajectory controlled by a sampler, and introduce a novel sparse-reward Partially Observed Markov Decision Process (POMDP) to formulate the MRI sampling trajectory. Compared to the dense-reward POMDP used in existing works, the proposed sparse-reward POMDP is more computationally efficient and has a provable advantage. Moreover, the proposed framework, called L2SR (Learning to Sample and Reconstruct), overcomes the training mismatch problem that arises in previous methods that use dense-reward POMDP. By alternately updating samplers and reconstructors, L2SR learns a pair of samplers and reconstructors that achieve state-of-the-art reconstruction performances on the fastMRI dataset. Codes are available at \url{https://github.com/yangpuPKU/L2SR-Learning-to-Sample-and-Reconstruct}.

Elvis Dohmatob, Yunzhen Feng, Pu Yang et al. · pku

As AI model size grows, neural scaling laws have become a crucial tool to predict the improvements of large models when increasing capacity and the size of original (human or natural) training data. Yet, the widespread use of popular models means that the ecosystem of online data and text will co-evolve to progressively contain increased amounts of synthesized data. In this paper we ask: How will the scaling laws change in the inevitable regime where synthetic data makes its way into the training corpus? Will future models, still improve, or be doomed to degenerate up to total (model) collapse? We develop a theoretical framework of model collapse through the lens of scaling laws. We discover a wide range of decay phenomena, analyzing loss of scaling, shifted scaling with number of generations, the ''un-learning" of skills, and grokking when mixing human and synthesized data. Our theory is validated by large-scale experiments with a transformer on an arithmetic task and text generation using the large language model Llama2.

Yang Pu, Zhiyuan Dai, Yifan Zhou et al.

Machine learning (ML) has been extensively employed in planar perovskite photovoltaics to screen effective organic molecular additives, while encountering predictive biases for novel materials due to small datasets and reliance on predefined descriptors. Present work thus proposes an effective approach, Co-Pilot for Perovskite Additive Screener (Co-PAS), an ML-driven framework designed to accelerate additive screening for perovskite solar cells (PSCs). Co-PAS overcomes predictive biases by integrating the Molecular Scaffold Classifier (MSC) for scaffold-based pre-screening and utilizing Junction Tree Variational Autoencoder (JTVAE) latent vectors to enhance molecular structure representation, thereby enhancing the accuracy of power conversion efficiency (PCE) predictions. Leveraging Co-PAS, we integrate domain knowledge to screen an extensive dataset of 250,000 molecules from PubChem, prioritizing candidates based on predicted PCE values and key molecular properties such as donor number, dipole moment, and hydrogen bond acceptor count. This workflow leads to the identification of several promising passivating molecules, including the novel Boc-L-threonine N-hydroxysuccinimide ester (BTN), which, to our knowledge, has not been explored as an additive in PSCs and achieves a device PCE of 25.20%. Our results underscore the potential of Co-PAS in advancing additive discovery for high-performance PSCs.