相关论文: From Peptides to Nanostructures: A Euclidean Trans…

The application of machine learning methods in quantum chemistry has enabled the study of numerous chemical phenomena, which are computationally intractable with traditional ab-initio methods. However, some quantum mechanical properties of…

Machine learning force fields (MLFFs) have revolutionized molecular simulations by providing quantum mechanical accuracy at the speed of molecular mechanical computations. However, a fundamental reliance of these models on fixed-cutoff…

Structure-informed protein representation learning is essential for effective protein function annotation and \textit{de novo} design. However, the presence of inherent noise in both crystal and AlphaFold-predicted structures poses…

Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical calculations, being practically limited to short timescales…

In this paper, we develop SE3Set, an SE(3) equivariant hypergraph neural network architecture tailored for advanced molecular representation learning. Hypergraphs are not merely an extension of traditional graphs; they are pivotal for…

Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…

Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted the tension between computational efficiency and accuracy of…

Machine-learning force fields (MLFFs) have emerged as a promising solution for speeding up ab initio molecular dynamics (MD) simulations, where accurate force predictions are critical but often computationally expensive. In this work, we…

Machine-learning (ML) force fields enable large-scale simulations with near-first-principles accuracy at substantially reduced computational cost. Recent work has extended ML force-field approaches to adiabatic dynamical simulations of…

Machine learning force fields (MLFFs) are a promising approach to balance the accuracy of quantum mechanics with the efficiency of classical potentials, yet selecting an optimal model amid increasingly diverse architectures that delivers…

Machine learning interatomic potentials (MLIPs) achieve excellent accuracy when trained on large Density Functional Theory (DFT) data. To be useful in practice, they must often be adapted to target chemistries using small and expensive…

Accurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict molecular energies and forces from…

Machine-learning force fields can deliver accurate molecular dynamics (MD) at high computational cost. For SO(3)-equivariant models such as MACE, there is little systematic evidence on whether reduced-precision arithmetic and GPU-optimized…

Accurate predictions of interatomic energies and forces are essential for high quality molecular dynamic simulations (MD). Machine learning algorithms can be used to overcome limitations of classical MD by predicting ab initio quality…

The tradeoff between precision and performance in molecular simulations can nowadays be addressed by machine-learned force fields (MLFF), which combine \textit{ab initio} accuracy with force field numerical efficiency. Different from…

Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density-functional theory (DFT) are computationally…

The development of supercapacitors is impeded by the unclear relationships between nanoporous electrode structures and electrochemical performance, primarily due to challenges in decoupling the complex interdependencies of various…

Pretraining on a large number of unlabeled 3D molecules has showcased superiority in various scientific applications. However, prior efforts typically focus on pretraining models in a specific domain, either proteins or small molecules,…

Recent works have shown the promise of learning pre-trained models for 3D molecular representation. However, existing pre-training models focus predominantly on equilibrium data and largely overlook off-equilibrium conformations. It is…

Long-range correlations are essential across numerous machine learning tasks, especially for data embedded in Euclidean space, where the relative positions and orientations of distant components are often critical for accurate predictions.…