相关论文: Orb: A Fast, Scalable Neural Network Potential

Linear scaling methods, or O(N) methods, have computational and memory requirements which scale linearly with the number of atoms in the system, N, in contrast to standard approaches which scale with the cube of the number of atoms. These…

Machine learning in production needs to balance multiple objectives: This is particularly evident in ranking or recommendation models, where conflicting objectives such as user engagement, satisfaction, diversity, and novelty must be…

Atomistic simulations provide valuable insights into the physical processes governing material behavior. However, their applicability is fundamentally constrained by the limited time scales accessible to brute-force simulations. This…

The current capacity of computers makes it possible to perform simulations of small systems with portable, explicit-solvent potentials achieving high degree of accuracy. However, simplified models must be employed to exploit the behaviour…

Deep Learning has become exceptionally popular in the last few years due to its success in computer vision and other fields of AI. However, deep neural networks are computationally expensive, which limits their application in low power…

Emulator embedded neural networks, which are a type of physics informed neural network, leverage multi-fidelity data sources for efficient design exploration of aerospace engineering systems. Multiple realizations of the neural network…

Recent work has shown that it is possible to train deep neural networks that are provably robust to norm-bounded adversarial perturbations. Most of these methods are based on minimizing an upper bound on the worst-case loss over all…

With the growing computational power available for high-resolution ensemble simulations in scientific fields such as cosmology and oceanology, storage and computational demands present significant challenges. Current surrogate models fall…

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…

In ultrasound tomography, the speed of sound inside an object is estimated based on acoustic measurements carried out by sensors surrounding the object. An accurate forward model is a prominent factor for high-quality image reconstruction,…

We propose a simple, but efficient and accurate machine learning (ML) model for developing high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical…

Universal machine-learned interatomic potentials (U-MLIPs) have demonstrated effectiveness across diverse atomistic systems but often require fine-tuning for task-specific accuracy. We investigate the fine-tuning of two MACE-based…

We present a neural network (NN) potential based on a new set of atomic fingerprints built upon two- and three-body contributions that probe distances and local orientational order respectively. Compared to existing NN potentials, the…

We introduce a lightweight universal machine-learning interatomic potential (uMLIP), SevenNet-Nano, based on the graph neural network architecture SevenNet and enabled by a knowledge-distillation framework. The model inherits the broad…

The enormous energy demand of artificial intelligence is driving the development of alternative hardware for deep learning. Physical neural networks try to exploit physical systems to perform machine learning more efficiently. In…

In supervised learning, understanding an input's proximity to the training data can help a model decide whether it has sufficient evidence for reaching a reliable prediction. While powerful probabilistic models such as Gaussian Processes…

Deep learning methods for material property prediction have been widely explored to advance materials discovery. However, the prevailing pre-train then fine-tune paradigm often fails to address the inherent diversity and disparity of…

Neural networks achieve strong empirical performance, but robustness concerns still hinder deployment in safety-critical applications. Formal verification provides robustness guarantees, but current methods face a scalability-completeness…

Machine learning of the quantitative relationship between local environment descriptors and the potential energy surface of a system of atoms has emerged as a new frontier in the development of interatomic potentials (IAPs). Here, we…

While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…