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Nakul Jindal

Publications and source records attributed to Nakul Jindal.

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Deep Learning with Apache SystemML

Enterprises operate large data lakes using Hadoop and Spark frameworks that (1) run a plethora of tools to automate powerful data preparation/transformation pipelines, (2) run on shared, large clusters to (3) perform many different analytics tasks ranging from model preparation, building, evaluation, and tuning for both machine learning and deep learning. Developing machine/deep learning models on data in such shared environments is challenging. Apache SystemML provides a unified framework for implementing machine learning and deep learning algorithms in a variety of shared deployment scenarios. SystemML's novel compilation approach automatically generates runtime execution plans for machine/deep learning algorithms that are composed of single-node and distributed runtime operations depending on data and cluster characteristics such as data size, data sparsity, cluster size, and memory configurations, while still exploiting the capabilities of the underlying big data frameworks.

cs.LG

Molecular Cluster Perturbation Theory. I. Formalism

We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new MCPT(2) framework uses coupled-cluster perturbation theory and an expansion in terms of molecular dimer interactions to obtain molecular wavefunctions that are infinite-order in both the electronic fluctuation operator and all possible dimer (and products of dimers) interactions. The MCPT(2) framework has been implemented in the new SIA/Aces4 parallel architecture, making use of the advanced dynamic memory control and fine grained parallelism to perform very large explicit molecular cluster calculations. To illustrate the power of this method, we have computed energy shifts, lattice site dipole moments, and harmonic vibrational frequencies via explicit calculation of the bulk system for the polar and non-polar polymorphs of solid hydrogen fluoride. The explicit lattice size (without using any periodic boundary conditions) was expanded up to 1,000 HF molecules, with 32,000 basis functions and 10,000 electrons. Our obtained HF lattice site dipole moments and harmonic vibrational frequencies agree well with the existing literature.

physics.chem-ph