Yurou Liu

Xixian Liu, Rui Jiao, Zhiyuan Liu et al.

Coordinate denoising has emerged as a promising method for 3D molecular pretraining due to its theoretical connection to learning molecular force field. However, existing denoising methods rely on oversimplied molecular dynamics that assume atomic motions to be isotropic and homoscedastic. To address these limitations, we propose a novel denoising framework AniDS: Anisotropic Variational Autoencoder for 3D Molecular Denoising. AniDS introduces a structure-aware anisotropic noise generator that can produce atom-specific, full covariance matrices for Gaussian noise distributions to better reflect directional and structural variability in molecular systems. These covariances are derived from pairwise atomic interactions as anisotropic corrections to an isotropic base. Our design ensures that the resulting covariance matrices are symmetric, positive semi-definite, and SO(3)-equivariant, while providing greater capacity to model complex molecular dynamics. Extensive experiments show that AniDS outperforms prior isotropic and homoscedastic denoising models and other leading methods on the MD17 and OC22 benchmarks, achieving average relative improvements of 8.9% and 6.2% in force prediction accuracy. Our case study on a crystal and molecule structure shows that AniDS adaptively suppresses noise along the bonding direction, consistent with physicochemical principles. Our code is available at https://github.com/ZeroKnighting/AniDS.

Xinyu Tang, Zhenduo Zhang, Yurou Liu et al.

Recent advances in large reasoning models have leveraged reinforcement learning with verifiable rewards (RLVR) to improve reasoning capabilities. However, scaling these methods typically requires extensive rollout computation and large datasets, leading to high training costs and low data efficiency. To mitigate this issue, we propose DEPO, a Data-Efficient Policy Optimization pipeline that combines optimized strategies for both offline and online data selection. In the offline phase, we curate a high-quality subset of training samples based on diversity, influence, and appropriate difficulty. During online RLVR training, we introduce a sample-level explorability metric to dynamically filter samples with low exploration potential, thereby reducing substantial rollout computational costs. Furthermore, we incorporate a replay mechanism for under-explored samples to ensure adequate training, which enhances the model's final convergence performance. Experiments across five reasoning benchmarks show that DEPO consistently outperforms existing methods in both offline and online data selection scenarios. Notably, using only 20% of the training data, our approach achieves a 1.85 times speed-up on AIME24 and a 1.66 times speed-up on AIME25 compared to GRPO trained on the full dataset.

Yiming Dong, Kun Fu, Haoyu Li et al.

Prolonged reinforcement learning with verifiable rewards (RLVR) has been shown to drive continuous improvements in the reasoning capabilities of large language models, but the training is often prone to instabilities, especially in Mixture-of-Experts (MoE) architectures. Training instability severely undermines model capability improvement, yet its underlying causes and mechanisms remain poorly understood. In this work, we introduce a principled framework for understanding RLVR instability through the lens of objective-level hacking. Unlike reward hacking, which arises from exploitable verifiers, objective-level hacking emerges from token-level credit misalignment and is manifested as system-level spurious signals in the optimization objective. Grounded in our framework, together with extensive experiments on a 30B MoE model, we trace the origin and formalize the mechanism behind a key pathological training dynamic in MoE models: the abnormal growth of the training-inference discrepancy, a phenomenon widely associated with instability but previously lacking a mechanistic explanation. These findings provide a concrete and causal account of the training dynamics underlying instabilities in MoE models, offering guidance for the design of stable RLVR algorithms.

Zhiyuan Huang, Jiahao Chen, Yurou Liu et al.

Long-tailed learning has garnered increasing attention due to its wide applicability in real-world scenarios. Among existing approaches, Long-Tailed Semi-Supervised Learning (LTSSL) has emerged as an effective solution by incorporating a large amount of unlabeled data into the imbalanced labeled dataset. However, most prior LTSSL methods are designed to train models from scratch, which often leads to issues such as overconfidence and low-quality pseudo-labels. To address these challenges, we extend LTSSL into the foundation model fine-tuning paradigm and propose a novel framework: LoFT (Long-tailed semi-supervised learning via parameter-efficient Fine-Tuning). We demonstrate that fine-tuned foundation models can generate more reliable pseudolabels, thereby benefiting imbalanced learning. Furthermore, we explore a more practical setting by investigating semi-supervised learning under open-world conditions, where the unlabeled data may include out-of-distribution (OOD) samples. To handle this problem, we propose LoFT-OW (LoFT under Open-World scenarios) to improve the discriminative ability. Experimental results on multiple benchmarks demonstrate that our method achieves superior performance compared to previous approaches, even when utilizing only 1\% of the unlabeled data compared with previous works.

Jiahao Chen, Yurou Liu, Jiangmeng Li et al.

Molecular representation learning is a crucial task in predicting molecular properties. Molecules are often modeled as graphs where atoms and chemical bonds are represented as nodes and edges, respectively, and Graph Neural Networks (GNNs) have been commonly utilized to predict atom-related properties, such as reactivity and solubility. However, functional groups (subgraphs) are closely related to some chemical properties of molecules, such as efficacy, and metabolic properties, which cannot be solely determined by individual atoms. In this paper, we introduce a new model for molecular representation learning called the Atomic and Subgraph-aware Bilateral Aggregation (ASBA), which addresses the limitations of previous atom-wise and subgraph-wise models by incorporating both types of information. ASBA consists of two branches, one for atom-wise information and the other for subgraph-wise information. Considering existing atom-wise GNNs cannot properly extract invariant subgraph features, we propose a decomposition-polymerization GNN architecture for the subgraph-wise branch. Furthermore, we propose cooperative node-level and graph-level self-supervised learning strategies for ASBA to improve its generalization. Our method offers a more comprehensive way to learn representations for molecular property prediction and has broad potential in drug and material discovery applications. Extensive experiments have demonstrated the effectiveness of our method.