Liangliang Xu

Zhongwei Yu, Rasul Tutunov, Alexandre Max Maraval et al.

Traditional scientific discovery relies on an iterative hypothesise-experiment-refine cycle that has driven progress for centuries, but its intuitive, ad-hoc implementation often wastes resources, yields inefficient designs, and misses critical insights. This tutorial presents Bayesian Optimisation (BO), a principled probability-driven framework that formalises and automates this core scientific cycle. BO uses surrogate models (e.g., Gaussian processes) to model empirical observations as evolving hypotheses, and acquisition functions to guide experiment selection, balancing exploitation of known knowledge and exploration of uncharted domains to eliminate guesswork and manual trial-and-error. We first frame scientific discovery as an optimisation problem, then unpack BO's core components, end-to-end workflows, and real-world efficacy via case studies in catalysis, materials science, organic synthesis, and molecule discovery. We also cover critical technical extensions for scientific applications, including batched experimentation, heteroscedasticity, contextual optimisation, and human-in-the-loop integration. Tailored for a broad audience, this tutorial bridges AI advances in BO with practical natural science applications, offering tiered content to empower cross-disciplinary researchers to design more efficient experiments and accelerate principled scientific discovery.

Gang Mei, Nengxiong Xu, Liangliang Xu et al.

This paper briefly reports the GeoMFree3D, a meshfree / meshless software package designed for analyzing the problems of large deformations and crack propagations of rock and soil masses in geotechnics. The GeoMFree3D is developed based on the meshfree RPIM, and accelerated by exploiting the parallel computing on multi-core CPU and many-core GPU. The GeoMFree3D is currently being under intensive developments. To demonstrate the correctness and effectiveness of the GeoMFree3D, several simple verification examples are presented in this paper. Moreover, future work on the development of the GeoMFree3D is introduced.

Minglu Liu, Cunchen Hu, Liangliang Xu et al.

Quantization is an effective way to reduce the memory cost of large-scale model training. However, most existing methods adopt fixed-precision policies, which ignore the fact that optimizer-state distributions vary significantly across layers and training steps. Such uniform designs often introduce noticeable accuracy degradation. To move beyond fixed quantization, we propose STQuant, a distributed training framework that reduces the memory footprint of optimizer states via dynamic precision allocation across layers, state variables, and training steps, while maintaining model quality. Naively applying dynamic quantization during training is challenging for two reasons. First, optimizer states are numerically sensitive, and quantization noise can destabilize quality. Second, jointly considering multiple states and layers induces a large combinatorial search space. STQuant addresses these challenges with two key techniques: 1) a provably near-optimal factor selection strategy that accurately identifies the most influential factors for precision adaptation. 2) a dynamic transition decision algorithm that reduces the search cost from exponential to linear complexity. Experiments on GPT-2 and ViT show that STQuant reduces optimizer-state memory by 84.4%, achieving an average bit-width of as low as 5.1 bits, compared with existing solutions. Moreover, STQuant incurs only O(N/K) computational overhead and requires O(1) extra space.

Tao Yang, Weiming Xu, Liangliang Xu et al.

Thermoacoustic instability in annular combustors, essential to aero engines and modern gas turbines, can severely impair operational stability and efficiency, accurately recognizing and understanding various combustion modes is the prerequisite for understanding and controlling combustion instabilities. However, the high-dimensional spatial-temporal dynamics of turbulent flames typically pose considerable challenges to mode recognition. Based on the bidirectional temporal and nonlinear dimensionality reduction models, this study introduces a two-layer bidirectional long short-term memory variational autoencoder, Bi-LSTM-VAE model, to effectively recognize dynamical modes in annular combustion systems. Specifically, leveraging 16 pressure signals from a swirl-stabilized annular combustor, the model maps complex dynamics into a low-dimensional latent space while preserving temporal dependency and nonlinear behavior features through the recurrent neural network structure. The results show that the novel Bi-LSTM-VAE method enables a clear representation of combustion states in two-dimensional state space. Analysis of latent variable distributions reveals distinct patterns corresponding to a wide range of equivalence ratios and premixed fuel and air mass flow rates, offering novel insights into mode classification and transitions, highlighting this model's potential for deciphering complex thermoacoustic phenomena.

Liangliang Xu, Daoming Lyu, Yangchen Pan et al.

It remains challenging to deploy existing risk-averse approaches to real-world applications. The reasons are multi-fold, including the lack of global optimality guarantee and the necessity of learning from long-term consecutive trajectories. Long-term consecutive trajectories are prone to involving visiting hazardous states, which is a major concern in the risk-averse setting. This paper proposes Short-Term VOlatility-controlled Policy Search (STOPS), a novel algorithm that solves risk-averse problems by learning from short-term trajectories instead of long-term trajectories. Short-term trajectories are more flexible to generate, and can avoid the danger of hazardous state visitations. By using an actor-critic scheme with an overparameterized two-layer neural network, our algorithm finds a globally optimal policy at a sublinear rate with proximal policy optimization and natural policy gradient, with effectiveness comparable to the state-of-the-art convergence rate of risk-neutral policy-search methods. The algorithm is evaluated on challenging Mujoco robot simulation tasks under the mean-variance evaluation metric. Both theoretical analysis and experimental results demonstrate a state-of-the-art level of STOPS' performance among existing risk-averse policy search methods.

Zheng Zhang, Liangliang Xu, Levent Yilmaz et al.

Despite recent advances in modern machine learning algorithms, the opaqueness of their underlying mechanisms continues to be an obstacle in adoption. To instill confidence and trust in artificial intelligence systems, Explainable Artificial Intelligence has emerged as a response to improving modern machine learning algorithms' explainability. Inductive Logic Programming (ILP), a subfield of symbolic artificial intelligence, plays a promising role in generating interpretable explanations because of its intuitive logic-driven framework. ILP effectively leverages abductive reasoning to generate explainable first-order clausal theories from examples and background knowledge. However, several challenges in developing methods inspired by ILP need to be addressed for their successful application in practice. For example, existing ILP systems often have a vast solution space, and the induced solutions are very sensitive to noises and disturbances. This survey paper summarizes the recent advances in ILP and a discussion of statistical relational learning and neural-symbolic algorithms, which offer synergistic views to ILP. Following a critical review of the recent advances, we delineate observed challenges and highlight potential avenues of further ILP-motivated research toward developing self-explanatory artificial intelligence systems.