相关论文: TorchMD-NET: Equivariant Transformers for Neural N…

In modern computational materials science, deep learning has shown the capability to predict interatomic potentials, thereby supporting and accelerating conventional simulations. However, existing models typically sacrifice either accuracy…

Equivariance to symmetries has proven to be a powerful inductive bias in deep learning research. Recent works on mesh processing have concentrated on various kinds of natural symmetries, including translations, rotations, scaling, node…

Neural networks have continued to gain prevalence in the modern era for their ability to model complex data through pattern recognition and behavior remodeling. However, the static construction of traditional neural networks inhibits…

Designing a single neural network architecture that performs competitively across a range of molecule property prediction tasks remains largely an open challenge, and its solution may unlock a widespread use of deep learning in the drug…

Quantum Neural Networks (QNNs), a prominent approach in Quantum Machine Learning (QML), are emerging as a powerful alternative to classical machine learning methods. Recent studies have focused on the applicability of QNNs to various tasks,…

The ability to perform fast and accurate atomistic simulations is crucial for advancing the chemical sciences. By learning from high-quality data, machine-learned interatomic potentials achieve accuracy on par with ab initio and…

Equivariant networks are specifically designed to ensure consistent behavior with respect to a set of input transformations, leading to higher sample efficiency and more accurate and robust predictions. However, redesigning each component…

Mesh-based 3D static analysis methods have recently emerged as efficient alternatives to traditional computational numerical solvers, significantly reducing computational costs and runtime for various physics-based analyses. However, these…

Equivariant neural networks (ENNs) are graph neural networks embedded in $\mathbb{R}^3$ and are well suited for predicting molecular properties. The ENN library e3nn has customizable convolutions, which can be designed to depend only on…

Incorporating permutation equivariance into neural networks has proven to be useful in ensuring that models respect symmetries that exist in data. Symmetric tensors, which naturally appear in statistics, machine learning, and graph theory,…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Equivariance is a nice property to have as it produces much more parameter efficient neural architectures and preserves the structure of the input through the feature mapping. Even though some combinations of transformations might never…

We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…

Machine learning potentials have become increasingly successful in atomistic simulations. Many of these potentials are based on an atomistic representation in a local environment, but an efficient description of non-local interactions that…

Molecular machine learning has been maturing rapidly over the last few years. Improved methods and the presence of larger datasets have enabled machine learning algorithms to make increasingly accurate predictions about molecular…

Equivariant neural networks encode geometric symmetries by construction, yet they are often difficult to optimize and can underperform less constrained architectures. A growing body of work addresses this through architectural modifications…

Toxicity analysis and prediction are of paramount importance to human health and environmental protection. Existing computational methods are built from a wide variety of descriptors and regressors, which makes their performance analysis…

In recent years, deep learning (DL) has contributed significantly to the improvement of motor-imagery brain-machine interfaces (MI-BMIs) based on electroencephalography(EEG). While achieving high classification accuracy, DL models have also…

The rapid progress of machine learning interatomic potentials over the past couple of years produced a number of new architectures. Particularly notable among these are the Atomic Cluster Expansion (ACE), which unified many of the earlier…

The combination of neural network potential (NNP) with molecular simulations plays an important role in an efficient and thorough understanding of a molecular system's potential energy surface (PES). However, grasping the interplay between…