Zhiming Ma

Yuancheng Sun, Yimeng Chen, Weizhi Ma et al.

Molecular property prediction is essential for drug discovery. In recent years, deep learning methods have been introduced to this area and achieved state-of-the-art performances. However, most of existing methods ignore the intrinsic relations between molecular properties which can be utilized to improve the performances of corresponding prediction tasks. In this paper, we propose a new approach, namely Physics properties Enhanced Molecular Property prediction (PEMP), to utilize relations between molecular properties revealed by previous physics theory and physical chemistry studies. Specifically, we enhance the training of the chemical and physiological property predictors with related physics property prediction tasks. We design two different methods for PEMP, respectively based on multi-task learning and transfer learning. Both methods include a model-agnostic molecule representation module and a property prediction module. In our implementation, we adopt both the state-of-the-art molecule embedding models under the supervised learning paradigm and the pretraining paradigm as the molecule representation module of PEMP, respectively. Experimental results on public benchmark MoleculeNet show that the proposed methods have the ability to outperform corresponding state-of-the-art models.

Xinran Ma, Zhaoqi Zhou, Chuan Zhou et al.

Graph-based approaches to approximate nearest neighbor search (ANNS) enable fast, high-recall retrieval on billion-scale vector datasets. Among them, the Sparse Neighborhood Graph (SNG) is widely used due to its strong search performance. However, the lack of theoretical understanding of SNG leads to expensive tuning of the truncation parameter that controls graph sparsification. In this work, we present OPT-SNG, a principled framework for analyzing and optimizing SNG construction. We introduce a martingale-based model of the pruning process that characterizes the stochastic evolution of candidate sets during graph construction. Using this framework, we prove that SNG has a maximum out-degree of \(O(n^{2/3+ε})\), where \(ε>0\) is an arbitrarily small constant, and an expected search path length of \(O(\log n)\). Building on these insights, we derive a closed-form rule for selecting the optimal truncation parameter \(R\), thereby eliminating the need for costly parameter sweeping. Extensive experiments on real-world datasets demonstrate that OPT-SNG achieves an average \(5.9\times\) speedup in index construction time, with peak improvements reaching \(15.4\times\), while consistently maintaining or improving search performance.

Xuerui Su, Shufang Xie, Guoqing Liu et al. · microsoft-research

Recently, Large Language Models (LLMs) have rapidly evolved, approaching Artificial General Intelligence (AGI) while benefiting from large-scale reinforcement learning to enhance Human Alignment (HA) and Reasoning. Recent reward-based optimization algorithms, such as Proximal Policy Optimization (PPO) and Group Relative Policy Optimization (GRPO) have achieved significant performance on reasoning tasks, whereas preference-based optimization algorithms such as Direct Preference Optimization (DPO) significantly improve the performance of LLMs on human alignment. However, despite the strong performance of reward-based optimization methods in alignment tasks , they remain vulnerable to reward hacking. Furthermore, preference-based algorithms (such as Online DPO) haven't yet matched the performance of reward-based optimization algorithms (like PPO) on reasoning tasks, making their exploration in this specific area still a worthwhile pursuit. Motivated by these challenges, we propose the Trust Region Preference Approximation (TRPA) algorithm, which integrates rule-based optimization with preference-based optimization for reasoning tasks. As a preference-based algorithm, TRPA naturally eliminates the reward hacking issue. TRPA constructs preference levels using predefined rules, forms corresponding preference pairs, and leverages a novel optimization algorithm for RL training with a theoretical monotonic improvement guarantee. Experimental results demonstrate that TRPA not only achieves competitive performance on reasoning tasks but also exhibits robust stability. The code of this paper are released and updating on https://github.com/XueruiSu/Trust-Region-Preference-Approximation.git.

Xinhe Mu, Zaijiu Shang, Zhaoqi Zhou et al.

The remarkable success of score-based diffusion models has spurred significant efforts to establish their theoretical foundations. However, existing complexity bounds for score approximation rely heavily on restrictive assumptions like Lipschitz continuous densities or smooth manifold supports, which are routinely violated by the singularities, sharp boundaries, and disjoint clusters inherent to real-world perceptual data. This work establishes a universal score approximation theorem that works for any distribution supported on any compact set of upper Minkowski dimension $d$. Using a novel discrete-mixture formulation, we prove that the score function can be approximated with a ReLU network whose complexity grows exponentially only with $d$, thus breaking the exponential curse of ambient dimensionality. Combined with existing theories on accurately solving the backward diffusion SDE for arbitrary compact distributions, our work shows that diffusion models readily adapt to irregular, non-smooth data structures, explaining their competence in real-world generative tasks.