arXiv subjects

Longhan Zhang

Publications and source records attributed to Longhan Zhang.

5 recordsLinked to original sources

arXiv2026

Bgolearn: a Unified Bayesian Optimization Framework for Accelerating Materials Discovery

Efficient exploration of vast compositional and processing spaces remains a major challenge in accelerated materials discovery. Bayesian optimization (BO) provides a principled approach to identify optimal materials with minimal experimentation, but its adoption has been limited by implementation complexity and a lack of domain-specific tools. Here, we present Bgolearn, a versatile Python framework that brings BO to materials research through intuitive interfaces, robust algorithms, and materials-focused workflows. Bgolearn supports single- and multi-objective optimization, multiple acquisition strategies, diverse surrogate models, and uncertainty quantification, enabling effective navigation of complex design spaces. Benchmark studies show that Bgolearn reduces experimental effort by 40-60\% compared with random search, grid search, and genetic algorithms, while achieving comparable or superior solution quality. Its effectiveness is demonstrated across case studies, including the discovery of maximum-elastic-modulus triply periodic minimal surface structures, ultra-high-hardness high-entropy alloys, and high-strength, high-ductility medium-Mn steels, and is further supported by numerous publications. With a modular architecture that integrates seamlessly into existing materials workflows and a graphical interface (BgoFace) that removes programming barriers, Bgolearn establishes a practical, reliable platform for Bayesian optimization in materials science. The software is openly available at https://github.com/Bin-Cao/Bgolearn.

cond-mat.mtrl-sci↗

arXiv2026

From Literature to Lab: Closed-Loop Advancement of Perovskite Solar Cells via Domain Knowledge Guided LLM

Perovskite solar cells (PSCs) have been considered as a next-generation disruptive photovoltaic technology, yet their advancement is constrained by the complexity of perovskite recipe with high-dimensional material and process design space. Despite the impressive general reasoning of Large Language Models (LLMs), they struggle with two limitations for application in PSCs: an inability to align general semantics with the perovskite domain knowledge, and an inefficiency in navigating high-dimensional perovskite material and recipe design spaces. To address these limitations, we introduce a domain-knowledge-guided framework PVK-LLM, a specialized model to serve as an expert to bridge general semantics with perovskite domain knowledge. By integrating this domain knowledge into a hierarchical Bayesian Optimization workflow, our approach efficiently navigates the high-dimension design space on a solar cell simulator platform. The domain knowledge resolves cold-start problems while dynamically adapting to simulator feedback. Moreover, in an individual wet-lab experiment aimed at maximizing power conversion efficiency (PCE), our framework autonomously proposes a novel synergistic four-component recipe comprising specialized organic passivation recipe (3MTPAI, PDAI2, EDAI2, and PipDI) which has not been reported in existing literature. This AI-designed recipe effectively achieves a champion PCE value of over 26.0 %, approaching world records achieved through extensive expert trial-and-error. Our approach can effectively enable LLM comprehend the domain knowledge, which can efficiently navigate in a high-dimensional, capable to accelerate the advancement in real-world perovskite as well as other material science development.

cond-mat.mtrl-sci↗

arXiv2026

Beyond Structure: Invariant Crystal Property Prediction with Pseudo-Particle Ray Diffraction

Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as efficient approximations for large-scale applications, their performance is strongly influenced by the choice of atomic representation. Although modern graph-based approaches have progressively incorporated more structural information, they often fail to capture long-range atomic interactions due to finite receptive fields and local encoding schemes. This limitation leads to distinct crystals being mapped to identical representations, hindering accurate property prediction. To address this, we introduce PRDNet that leverages unique reciprocal-space diffraction besides graph representations. To enhance sensitivity to elemental and environmental variations, we employ a data-driven pseudo-particle to generate a synthetic diffraction pattern. PRDNet ensures full invariance to crystallographic symmetries. Extensive experiments are conducted on Materials Project, JARVIS-DFT, and MatBench, demonstrating that the proposed model achieves state-of-the-art performance. The code is openly available at https://github.com/Bin-Cao/PRDNet.

cond-mat.mtrl-sci↗

arXiv2025

Perovskite-LLM: Knowledge-Enhanced Large Language Models for Perovskite Solar Cell Research

The rapid advancement of perovskite solar cells (PSCs) has led to an exponential growth in research publications, creating an urgent need for efficient knowledge management and reasoning systems in this domain. We present a comprehensive knowledge-enhanced system for PSCs that integrates three key components. First, we develop Perovskite-KG, a domain-specific knowledge graph constructed from 1,517 research papers, containing 23,789 entities and 22,272 relationships. Second, we create two complementary datasets: Perovskite-Chat, comprising 55,101 high-quality question-answer pairs generated through a novel multi-agent framework, and Perovskite-Reasoning, containing 2,217 carefully curated materials science problems. Third, we introduce two specialized large language models: Perovskite-Chat-LLM for domain-specific knowledge assistance and Perovskite-Reasoning-LLM for scientific reasoning tasks. Experimental results demonstrate that our system significantly outperforms existing models in both domain-specific knowledge retrieval and scientific reasoning tasks, providing researchers with effective tools for literature review, experimental design, and complex problem-solving in PSC research.

cs.AI↗

arXiv2023

Uplift Modeling based on Graph Neural Network Combined with Causal Knowledge

Uplift modeling is a fundamental component of marketing effect modeling, which is commonly employed to evaluate the effects of treatments on outcomes. Through uplift modeling, we can identify the treatment with the greatest benefit. On the other side, we can identify clients who are likely to make favorable decisions in response to a certain treatment. In the past, uplift modeling approaches relied heavily on the difference-in-difference (DID) architecture, paired with a machine learning model as the estimation learner, while neglecting the link and confidential information between features. We proposed a framework based on graph neural networks that combine causal knowledge with an estimate of uplift value. Firstly, we presented a causal representation technique based on CATE (conditional average treatment effect) estimation and adjacency matrix structure learning. Secondly, we suggested a more scalable uplift modeling framework based on graph convolution networks for combining causal knowledge. Our findings demonstrate that this method works effectively for predicting uplift values, with small errors in typical simulated data, and its effectiveness has been verified in actual industry marketing data.

cs.LG↗