Neural-network quantum molecular dynamics (NNQMD) simulations based on machine learning are revolutionizing atomistic simulations of materials by providing quantum-mechanical accuracy but orders-of-magnitude faster, illustrated by ACM Gordon Bell prize (2020) and finalist (2021). State-of-the-art (SOTA) NNQMD model founded on group theory featuring rotational equivariance and local descriptors has provided much higher accuracy and speed than those models, thus named Allegro (meaning fast). On massively parallel supercomputers, however, it suffers a fidelity-scaling problem, where growing number of unphysical predictions of interatomic forces prohibits simulations involving larger numbers of atoms for longer times. Here, we solve this problem by combining the Allegro model with sharpness aware minimization (SAM) for enhancing the robustness of model through improved smoothness of the loss landscape. The resulting Allegro-Legato (meaning fast and "smooth") model was shown to elongate the time-to-failure $t_\textrm{failure}$, without sacrificing computational speed or accuracy. Specifically, Allegro-Legato exhibits much weaker dependence of timei-to-failure on the problem size, $t_{\textrm{failure}} \propto N^{-0.14}$ ($N$ is the number of atoms) compared to the SOTA Allegro model $\left(t_{\textrm{failure}} \propto N^{-0.29}\right)$, i.e., systematically delayed time-to-failure, thus allowing much larger and longer NNQMD simulations without failure. The model also exhibits excellent computational scalability and GPU acceleration on the Polaris supercomputer at Argonne Leadership Computing Facility. Such scalable, accurate, fast and robust NNQMD models will likely find broad applications in NNQMD simulations on emerging exaflop/s computers, with a specific example of accounting for nuclear quantum effects in the dynamics of ammonia.

Artificial Intelligence (AI) simply means intelligence in machines, in contrast to natural intelligence found in humans and other natural organisms. Artificial intelligence gained its name and became a formal field of research in 1956, and initial work led to new tools for solving mathematical problems. However, researchers discovered that creating an AI is incredibly difficult, and progress slowed in the 1970s. More recently, increases in computing power and availability of massive data sets have set the groundwork for advances in AI. In particular, scientists have made giant strides in one particular application of AI, machine learning.

IMAGE: Scientific visualization of a numerical relativity simulation that describes the collision of two black holes consistent with the binary black hole merger GW170814. The simulation was done on the Theta... view more When gravitational waves were first detected in 2015 by the advanced Laser Interferometer Gravitational-Wave Observatory (LIGO), they sent a ripple through the scientific community, as they confirmed another of Einstein's theories and marked the birth of gravitational wave astronomy. Five years later, numerous gravitational wave sources have been detected, including the first observation of two colliding neutron stars in gravitational and electromagnetic waves. As LIGO and its international partners continue to upgrade their detectors' sensitivity to gravitational waves, they will be able to probe a larger volume of the universe, thereby making the detection of gravitational wave sources a daily occurrence. This discovery deluge will launch the era of precision astronomy that takes into consideration extrasolar messenger phenomena, including electromagnetic radiation, gravitational waves, neutrinos and cosmic rays.

Researchers across the globe are seeking to rapidly repurpose existing drugs or discover new drugs to counter the the novel coronavirus disease (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). One promising approach is to train machine learning (ML) and artificial intelligence (AI) tools to screen large numbers of small molecules. As a contribution to that effort, we are aggregating numerous small molecules from a variety of sources, using high-performance computing (HPC) to computer diverse properties of those molecules, using the computed properties to train ML/AI models, and then using the resulting models for screening. In this first data release, we make available 23 datasets collected from community sources representing over 4.2 B molecules enriched with pre-computed: 1) molecular fingerprints to aid similarity searches, 2) 2D images of molecules to enable exploration and application of image-based deep learning methods, and 3) 2D and 3D molecular descriptors to speed development of machine learning models. This data release encompasses structural information on the 4.2 B molecules and 60 TB of pre-computed data. Future releases will expand the data to include more detailed molecular simulations, computed models, and other products.

How water acts affects everything from storm clouds to ice sheets. Computer scientists want to model water's various properties. Accurate and computationally efficient molecular-level descriptions of large samples of ice-water systems are difficult to build. The numerous molecules and various timescales remain a challenge despite advances in computing hardware. Now, a team developed machine-learning–based water models that correctly predict water's key features, such as the melting point of ice.