相关论文: Neural network learns physical rules for copolymer…

Mesh-like structures, such as mucus gel or cytoskeleton networks, are ubiquitous in biological systems. These intricate structures are composed of cross-linked, semi-flexible bio-filaments, crucial to numerous biological processes. In many…

Discrete-time modeling of acoustic, mechanical and electrical systems is a prominent topic in the musical signal processing literature. Such models are mostly derived by discretizing a mathematical model, given in terms of ordinary or…

Is a deep learning model capable of understanding systems governed by certain first principle laws by only observing the system's output? Can deep learning learn the underlying physics and honor the physics when making predictions? The…

Sophisticated multilayer neural networks have achieved state of the art results on multiple supervised tasks. However, successful applications of such multilayer networks to control have so far been limited largely to the perception portion…

Predicting the rheological behavior of associative polymers bridging colloidal particles into transient networks is fundamentally challenging because the coupled spatiotemporal scales prevent efficient molecular-fidelity modeling. We…

While deep neural networks take loose inspiration from neuroscience, it is an open question how seriously to take the analogies between artificial deep networks and biological neuronal systems. Interestingly, recent work has shown that deep…

The generation of molecules with Artificial Intelligence (AI) is poised to revolutionize materials discovery. Potential applications range from development of potent drugs to efficient carbon capture and separation technologies. However,…

Deep learning has emerged as a powerful framework for analyzing biomolecular dynamics trajectories, enabling efficient representations that capture essential system dynamics and facilitate mechanistic studies. We propose a neural network…

As deep neural networks (DNNs) become deeper, the training time increases. In this perspective, multi-GPU parallel computing has become a key tool in accelerating the training of DNNs. In this paper, we introduce a novel methodology to…

Machine learning methods have shown promise in predicting molecular properties, and given sufficient training data machine learning approaches can enable rapid high-throughput virtual screening of large libraries of compounds. Graph-based…

How can we build agents that keep learning from experience, quickly and efficiently, after their initial training? Here we take inspiration from the main mechanism of learning in biological brains: synaptic plasticity, carefully tuned by…

We show that neural networks trained by evolutionary reinforcement learning can enact efficient molecular self-assembly protocols. Presented with molecular simulation trajectories, networks learn to change temperature and chemical potential…

Physical networks, such as biological neural networks, can learn desired functions without a central processor, using local learning rules in space and time to learn in a fully distributed manner. Learning approaches such as equilibrium…

We present our progress on the application of physics informed deep learning to reservoir simulation problems. The model is a neural network that is jointly trained to respect governing physical laws and match boundary conditions. The…

Deep learning has received much attention lately due to the impressive empirical performance achieved by training algorithms. Consequently, a need for a better theoretical understanding of these problems has become more evident in recent…

We use a simple and efficient computer model to investigate the physical properties of bilayer membranes. The amphiphilic molecules are modeled as short rigid trimers with finite range pair interactions between them. The pair potentials…

Analysis of molecular scale interactions and chemical structure offers an enormous opportunity to tune material properties for targeted applications. However, designing materials from molecular scale is a grand challenge owing to the…

Polymer informatics tools have been recently gaining ground to efficiently and effectively develop, design, and discover new polymers that meet specific application needs. So far, however, these data-driven efforts have largely focused on…

Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous…

We study the diffusion of a linear polymer in the presence of permeable membranes without excluded volume interactions, using scaling theory and Monte Carlo simulations. We find that the average time it takes for a chain with polymerization…