energy prediction

Physical-regularized Hierarchical Generative Model for Metallic Glass Structural Generation and Energy Prediction AAAI 2026 ELoRA: Low-Rank Adaptation for Equivariant GNNs ICML 2025 EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations ICLR 2024 Neural P$^3$M: A Long-Range Interaction Modeling Enhancer for Geometric GNNs NeurIPS 2024 PhAST: Physics-Aware, Scalable, and Task-Specific GNNs for Accelerated Catalyst Design JMLR 2024 Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning NeurIPS 2024 Accelerating Molecular Graph Neural Networks via Knowledge Distillation NeurIPS 2023 Benchmark of Machine Learning Force Fields for Semiconductor Simulations: Datasets, Metrics, and Comparative Analysis NeurIPS 2023 Ewald-based Long-Range Message Passing for Molecular Graphs ICML 2023 IrEne: Interpretable Energy Prediction for Transformers ACL 2021 On the equivalence of molecular graph convolution and molecular wave function with poor basis set NeurIPS 2020 SchNet: A continuous-filter convolutional neural network for modeling quantum interactions NeurIPS 2017