MALOQ: Massively Accelerated Learning of Operators for Quantum Transport

Machine-learned (ML) operator models can be trained to predict density functional theory (DFT) Hamiltonian/density matrices at significantly reduced computational cost, thus extending electronic-structure calculations to previously unfeasible scales. Here, we introduce MALOQ (Massively Accelerated Learning of Operators for Quantum Transport), an application built to train on and predict electronic-structure matrices for systems made of few to 100k atoms, described by large basis sets, and covering a wide range of atomic elements. Based on a state-of-the-art, SO(2)-equivariant backbone architecture, MALOQ provides (i) custom data-processing kernels to handle high-rank Hamiltonian matrix data and (ii) a scalable edge-wise distribution of atomic graph(s). Trained on the largest molecular Hamiltonian datasets available today, it reduces time-per-epoch by over 30% compared to a molecule-wise-distributed framework, and enables inference on material graphs of arbitrary size. We demonstrate scalable training and inference for 3,000-12,000 atoms on the Alps supercomputer, up to 192 GPUs and 256 GPUs, respectively.

Acceleration of Atomistic NEGF: Algorithms, Parallelization, and Machine Learning

The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of transport or in the presence of various scattering sources such as electronphonon, electron-photon, or even electron-electron interactions. The inclusion of all these mechanisms has been first demonstrated in small systems, composed of a few atoms, before being scaled up to larger structures made of thousands of atoms. Also, the accuracy of the models has kept improving, from empirical to fully ab-initio ones, e.g., density functional theory (DFT). This paper summarizes key (algorithmic) achievements that have allowed us to bring DFT+NEGF simulations closer to the dimensions and functionality of realistic systems. The possibility of leveraging graph neural networks and machine learning to speed up ab-initio device simulations is discussed as well.

Single Neuromorphic Memristor closely Emulates Multiple Synaptic Mechanisms for Energy Efficient Neural Networks

Biological neural networks do not only include long-term memory and weight multiplication capabilities, as commonly assumed in artificial neural networks, but also more complex functions such as short-term memory, short-term plasticity, and meta-plasticity - all collocated within each synapse. Here, we demonstrate memristive nano-devices based on SrTiO3 that inherently emulate all these synaptic functions. These memristors operate in a non-filamentary, low conductance regime, which enables stable and energy efficient operation. They can act as multi-functional hardware synapses in a class of bio-inspired deep neural networks (DNN) that make use of both long- and short-term synaptic dynamics and are capable of meta-learning or "learning-to-learn". The resulting bio-inspired DNN is then trained to play the video game Atari Pong, a complex reinforcement learning task in a dynamic environment. Our analysis shows that the energy consumption of the DNN with multi-functional memristive synapses decreases by about two orders of magnitude as compared to a pure GPU implementation. Based on this finding, we infer that memristive devices with a better emulation of the synaptic functionalities do not only broaden the applicability of neuromorphic computing, but could also improve the performance and energy costs of certain artificial intelligence applications.