Pengyue Gao

Yu Xin, Peng Liu, Zhuohang Xie et al.

Even though thermodynamic energy-based crystal structure prediction (CSP) has revolutionized materials discovery, the energy-driven CSP approaches often struggle to identify experimentally realizable metastable materials synthesized through kinetically controlled pathways, creating a critical gap between theoretical predictions and experimental synthesis. Here, we propose a synthesizability-driven CSP framework that integrates symmetry-guided structure derivation with a Wyckoff encode-based machine-learning model, allowing for the efficient localization of subspaces likely to yield highly synthesizable structures. Within the identified promising subspaces, a structure-based synthesizability evaluation model, fine-tuned using recently synthesized structures to enhance predictive accuracy, is employed in conjunction with ab initio calculations to systematically identify synthesizable candidates. The framework successfully reproduces 13 experimentally known XSe (X = Sc, Ti, Mn, Fe, Ni, Cu, Zn) structures, demonstrating its effectiveness in predicting synthesizable structures. Notably, 92,310 structures are filtered from the 554,054 candidates predicted by GNoME, exhibiting great potential for promising synthesizability. Additionally, eight thermodynamically favorable Hf-X-O (X = Ti, V, and Mn) structures have been identified, among which three HfV$_2$O$_7$ candidates exhibit high synthesizability, presenting viable candidates for experimental realization and potentially associated with experimentally observed temperature-induced phase transitions. This work establishes a data-driven paradigm for machine-learning-assisted inorganic materials synthesis, highlighting its potential to bridge the gap between computational predictions and experimental realization while unlocking new opportunities for the targeted discovery of novel functional materials.

Xuan Wu, Jizong Han, Di Wang et al.

While many Particle Swarm Optimization (PSO) algorithms only use fitness to assess the performance of particles, in this work, we adopt Surprisingly Popular Algorithm (SPA) as a complementary metric in addition to fitness. Consequently, particles that are not widely known also have the opportunity to be selected as the learning exemplars. In addition, we propose a Euclidean distance-based adaptive topology to cooperate with SPA, where each particle only connects to k number of particles with the shortest Euclidean distance during each iteration. We also introduce the adaptive topology into heterogeneous populations to better solve large-scale problems. Specifically, the exploration sub-population better preserves the diversity of the population while the exploitation sub-population achieves fast convergence. Therefore, large-scale problems can be solved in a collaborative manner to elevate the overall performance. To evaluate the performance of our method, we conduct extensive experiments on various optimization problems, including three benchmark suites and two real-world optimization problems. The results demonstrate that our Euclidean distance-based adaptive topology outperforms the other widely adopted topologies and further suggest that our method performs significantly better than state-of-the-art PSO variants on small, medium, and large-scale problems.