Yifan Sun

Yifan Sun, Zhi Li, Tetsuya Imamura et al.

Thermoelectrics (TEs) are promising candidates for energy harvesting with performance quantified by figure of merit, $ZT$. To accelerate the discovery of high-$ZT$ materials, efforts have focused on identifying compounds with low thermal conductivity $κ$. Using a curated dataset of 71,913 entries, we show that high-$ZT$ materials reside not only in the low-$κ$ regime but also cluster near a lattice-to-total thermal conductivity ratio ($κ_\mathrm{L}/κ$) of approximately 0.5, consistent with the phonon-glass electron-crystal design concept. Building on this insight, we construct a framework consisting of two machine learning models for the lattice and electronic components of thermal conductivity that jointly provide both $κ$ and $κ_\mathrm{L}/κ$ for screening and guiding the optimization of TE materials. Among 104,567 compounds screened, our models identify 2,522 ultralow-$κ$ candidates. Follow-up case studies demonstrate that this framework can reliably provide optimization strategies by suggesting new dopants and alloys that shift pristine materials toward the $κ_\mathrm{L}/κ$ approaching 0.5 regime. Ultimately, by integrating rapid screening with PGEC-guided optimization, our data-driven framework effectively bridges the critical gap between materials discovery and performance enhancement.

Yifan Sun, Jingyan Shen, Yibin Wang et al.

Reinforcement learning (RL) has become an effective approach for fine-tuning large language models (LLMs), particularly to enhance their reasoning capabilities. However, RL fine-tuning remains highly resource-intensive, and existing work has largely overlooked the problem of data efficiency. In this paper, we propose two techniques to improve data efficiency in LLM RL fine-tuning: difficulty-targeted online data selection and rollout replay. We introduce the notion of adaptive difficulty to guide online data selection, prioritizing questions of moderate difficulty that are more likely to yield informative learning signals. To estimate adaptive difficulty efficiently, we develop an attention-based framework that requires rollouts for only a small reference set of questions. The adaptive difficulty of the remaining questions is then estimated based on their similarity to this set. To further reduce rollout cost, we introduce a rollout replay mechanism inspired by experience replay in traditional RL. This technique reuses recent rollouts, lowering per-step computation while maintaining stable updates. Experiments across 6 LLM-dataset combinations show that our method reduces RL fine-tuning time by 23% to 62% while reaching the same level of performance as the original GRPO algorithm. Our code is available at https://github.com/ASTRAL-Group/data-efficient-llm-rl.

Yifan Sun, Yaqi Duan, Hao Gong et al.

This paper studies how to find compact state embeddings from high-dimensional Markov state trajectories, where the transition kernel has a small intrinsic rank. In the spirit of diffusion map, we propose an efficient method for learning a low-dimensional state embedding and capturing the process's dynamics. This idea also leads to a kernel reshaping method for more accurate nonparametric estimation of the transition function. State embedding can be used to cluster states into metastable sets, thereby identifying the slow dynamics. Sharp statistical error bounds and misclassification rate are proved. Experiment on a simulated dynamical system shows that the state clustering method indeed reveals metastable structures. We also experiment with time series generated by layers of a Deep-Q-Network when playing an Atari game. The embedding method identifies game states to be similar if they share similar future events, even though their raw data are far different.

Dejiao Zhang, Yifan Sun, Brian Eriksson et al.

Unsupervised clustering is one of the most fundamental challenges in machine learning. A popular hypothesis is that data are generated from a union of low-dimensional nonlinear manifolds; thus an approach to clustering is identifying and separating these manifolds. In this paper, we present a novel approach to solve this problem by using a mixture of autoencoders. Our model consists of two parts: 1) a collection of autoencoders where each autoencoder learns the underlying manifold of a group of similar objects, and 2) a mixture assignment neural network, which takes the concatenated latent vectors from the autoencoders as input and infers the distribution over clusters. By jointly optimizing the two parts, we simultaneously assign data to clusters and learn the underlying manifolds of each cluster.