Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that integrates heterogeneous knowledge sources. Here, we propose a framework that systematically combines knowledge extracted from computational material datasets with domain knowledge distilled from scientific literature using large language models (LLMs). A central feature of this approach is the explicit consideration of element substitutability, identifying chemically similar elements that can be interchanged to potentially stabilize desired HEAs. Dempster-Shafer theory, a mathematical framework for reasoning under uncertainty, is employed to model and combine substitutabilities based on aggregated evidence from multiple sources. The framework predicts the phase stability of candidate HEA compositions and is systematically evaluated on both quaternary alloy systems, demonstrating superior performance compared to baseline machine learning models and methods reliant on single-source evidence in cross-validation experiments. By leveraging multi-source knowledge, the framework retains robust predictive power even when key elements are absent from the training data, underscoring its potential for knowledge transfer and extrapolation. Furthermore, the enhanced interpretability of the methodology offers insights into the fundamental factors governing HEA formation. Overall, this work provides a promising strategy for accelerating HEA discovery by integrating computational and textual knowledge sources, enabling efficient exploration of vast compositional spaces with improved generalization and interpretability.

Molecular property prediction is a critical task in computational drug discovery. While recent advances in Graph Neural Networks (GNNs) and Transformers have shown to be effective and promising, they face the following limitations: Transformer self-attention does not explicitly consider the underlying molecule structure while GNN feature representation alone is not sufficient to capture granular and hidden interactions and characteristics that distinguish similar molecules. To address these limitations, we propose SYN- FUSION, a novel approach that synergistically combines pre-trained features from GNNs and Transformers. This approach provides a comprehensive molecular representation, capturing both the global molecule structure and the individual atom characteristics. Experimental results on MoleculeNet benchmarks demonstrate superior performance, surpassing previous models in 5 out of 7 classification datasets and 4 out of 6 regression datasets. The performance of SYN-FUSION has been compared with other Graph-Transformer models that have been jointly trained using a combination of transformer and graph features, and it is found that our approach is on par with those models in terms of performance. Extensive analysis of the learned fusion model across aspects such as loss, latent space, and weight distribution further validates the effectiveness of SYN-FUSION. Finally, an ablation study unequivocally demonstrates that the synergy achieved by SYN-FUSION surpasses the performance of its individual model components and their ensemble, offering a substantial improvement in predicting molecular properties.