arXiv subjects

Rahul Prabhu

Publications and source records attributed to Rahul Prabhu.

7 recordsLinked to original sources

arXiv2024

Parallel Online Directed Acyclic Graph Exploration for Atlasing Soft-Matter Assembly Configuration Spaces

The paper formalizes a version of parallel online directed acyclic graph (DAG) exploration, general enough to be readily mapped to many computational scenarios. In both the offline and online versions, vertices are weighted with the work units required for their processing, at least one parent must be completely processed before a child is processed, and at any given time only one processor can work on any given vertex. The online version has the following additional natural restriction: only after a vertex is processed, are its required work units or its children known. Using the Actor Model of parallel computation, it is shown that a natural class of parallel online algorithms meets a simple competitive ratio bound. We demonstrate and focus on the problem's occurrence in the scenario of energy landscape roadmapping or atlasing under pair-potentials, a highly compute-and-storage intensive modeling component integral to diverse applications involving soft-matter assembly. The method is experimentally validated using a C++ Actor Framework (CAF) software implementation built atop EASAL (Efficient Atlasing and Search of Assembly Landscapes), a substantial opensource software suite, running on multiple CPU cores of the HiperGator supercomputer, demonstrating linear speedup results.

cs.DC↗

arXiv2023

ElasticNotebook: Enabling Live Migration for Computational Notebooks

Computational notebooks (e.g., Jupyter, Google Colab) are widely used for interactive data science and machine learning. In those frameworks, users can start a session, then execute cells (i.e., a set of statements) to create variables, train models, visualize results, etc. Unfortunately, existing notebook systems do not offer live migration: when a notebook launches on a new machine, it loses its state, preventing users from continuing their tasks from where they had left off. This is because, unlike DBMS, the sessions directly rely on underlying kernels (e.g., Python/R interpreters) without an additional data management layer. Existing techniques for preserving states, such as copying all variables or OS-level checkpointing, are unreliable (often fail), inefficient, and platform-dependent. Also, re-running code from scratch can be highly time-consuming. In this paper, we introduce a new notebook system, ElasticNotebook, that offers live migration via checkpointing/restoration using a novel mechanism that is reliable, efficient, and platform-independent. Specifically, by observing all cell executions via transparent, lightweight monitoring, ElasticNotebook can find a reliable and efficient way (i.e., replication plan) for reconstructing the original session state, considering variable-cell dependencies, observed runtime, variable sizes, etc. To this end, our new graph-based optimization problem finds how to reconstruct all variables (efficiently) from a subset of variables that can be transferred across machines. We show that ElasticNotebook reduces end-to-end migration and restoration times by 85%-98% and 94%-99%, respectively, on a variety (i.e., Kaggle, JWST, and Tutorial) of notebooks with negligible runtime and memory overheads of <2.5% and <10%.

cs.DB↗

arXiv2022

Parallel Exploration of Directed Acyclic Graphs using the Actor Model

In this paper we describe a generic scheme for the parallel exploration of directed acyclic graphs starting from one or more `roots' of the graph. Our scheme is designed for graphs with the following properties, (i) discovering neighbors at any node requires a non-trivial amount of computation, it is not a simple lookup; (ii) once a node is processed, all its neighbors are discovered; (iii) each node can be discovered through multiple paths, but should only be processed once. Several computational problems can be reduced to traversing such graphs, where the goal is to explore the graph and build a traversal roadmap. As a proof of concept for the effectiveness of our scheme at achieving speedup due to parallelism, we implement the scheme for the parallel exploration of assembly landscape using the EASAL methodology.

cs.DC↗

arXiv2020

Atlasing of Assembly Landscapes using Distance Geometry and Graph Rigidity

We describe a novel geometric methodology for analyzing free-energy and kinetics of assembly driven by short-range pair-potentials in an implicit solvent, and provides illustrations of its unique capabilities. An atlas is a labeled partition of the assembly landscape into a topological roadmap of maximal, contiguous, nearly-equipotential-energy conformational regions or macrostates, together with their neighborhood relationships. The new methodology decouples the roadmap generation from sampling and produces: (1) a query-able atlas of local potential energy minima, their basin structure, energy barriers, and neighboring basins; (2) paths between a specified pair of basins; and (3) approximations of relative path lengths, basin volumes (configurational entropy), and path probabilities. Results demonstrating the core algorithm's capabilities have been generated by a resource-light, opensource software implementation EASAL. EASAL atlases several hundred thousand macrostates in minutes on a standard laptop. Subsequent path and basin computations each take seconds. The core algorithm's correctness, time complexity, and efficiency-accuracy tradeoffs are formally guaranteed using modern geometric constraint systems. The methodology further links geometric variables of the input assembling units to a type of intuitive topological bar-code of the output atlas, which in turn determine stable assembled structures and kinetics. This succinct input-output relationship facilitates reverse analysis, and control towards design. We use the novel convex Cayley (distance-based) parametrization that is unique to assembly, as opposed to folding. Sampling microstates with macrostate-specific Cayley parameters avoids gradient-descent search used by all prevailing methods. This increases sampling efficiency, significantly reduces the number of repeated and discarded samples.

cs.CG↗

arXiv2020

Rapid prediction of crucial hotspot interactions for icosahedral viral capsid self-assembly by energy landscape atlasing validated by mutagenesis

Icosahedral viruses have their infectious genome encapsulated by a shell assembled by a multiscale process, starting from an integer multiple of 60 viral capsid or coat protein (VP) monomers. We predict and validate inter-atomic hotspot interactions between VP monomers that are important for the assembly of 3 icosahedral viral capsids: Adeno Associated Virus serotype 2 (AAV2) and Minute Virus of Mice (MVM), both T=1 single stranded DNA viruses, and Bromo Mosaic Virus (BMV), a T=3 single stranded RNA virus. Experimental validation is by in-vitro, site-directed mutagenesis data found in literature. We combine ab-initio predictions at two scales: at the interface-scale, we predict the importance (cruciality) of an interaction for successful subassembly across each interface between VP monomers; and at the capsid-scale, we predict the cruciality of an interface for successful capsid assembly. At the interface-scale, we measure cruciality by changes in the capsid free-energy landscape partition function when an interaction is removed. The partition function computation uses atlases of interface subassembly landscapes, rapidly generated by a novel geometric method and curated opensource software EASAL (efficient atlasing and search of assembly landscapes). At the capsid-scale, cruciality of an interface for successful assembly of the capsid is based on combinatorial entropy. Our study goes from resource-light, multiscale computational predictions of crucial hotspot inter-atomic interactions to validation using data on site-directed mutagenesis' effect on capsid assembly. By reliably and rapidly narrowing down target interactions, (no more than 1.5 hours per interface on a laptop with Intel Core i5-2500K 3.2Ghz CPU and 8GB of RAM) our predictions can inform and reduce time-consuming in-vitro and in-vivo experiments, or more computationally intensive in-silico analyses.

q-bio.BM↗

arXiv2020

Fast and Flexible Geometric Method For Enhancing MC Sampling of Compact Configurations For Protein Docking Problem

EASAL (Efficient Atlasing and Sampling of Assembly Landscapes) is a geometric method for sampling and computing integrals over the potential energy landscape of small molecular assemblies. EASAL's efficiency arises from the fact that small assembly landscapes permit the use of so-called Cayley (inter-atomic distance based) parameters for geometric representation and sampling of the assembly configuration space regions; this results in their isolation, convexification, customized sampling and systematic traversal using a comprehensive topological roadmap. We define custom-designed measurements to investigate and compare various sampling characteristics of EASAL and the traditional Monte Carlo (MC) sampling, including (i) sampling speed, (ii) efficiency and accuracy of uniform grid coverage, (iii) accuracy of weighted coverage at covering low energy regions, (iv) ability to localize sampling to macrostates, and (v) flexibility in sampling distributions. In particular, we compare the sampling characteristics of EASAL and MC in sampling the assembly landscape of 2 trans-membrane helices, with short-range pair-potentials. We demonstrate that EASAL provides a reasonable coverage of crucial but narrow regions of the energy landscape of low effective dimension, with much fewer samples and computational resources than MC sampling. Promising avenues for combining the complementary advantages of the two methods are discussed.

physics.chem-ph↗

arXiv2018

Efficient Atlasing and Search of Configuration Spaces of Point-Sets Constrained by Distance Intervals

For configurations of point-sets that are pairwise constrained by distance intervals, the EASAL software implements a suite of algorithms that characterize the structure and geometric properties of the configuration space. The algorithms generate, describe and explore these configuration spaces using generic rigidity properties, classical results for stratification of semi-algebraic sets, and new results for efficient sampling by convex parametrization. The paper reviews the key theoretical underpinnings, major algorithms and their implementation. The paper outlines the main applications such as the computation of free energy and kinetics of assembly of supramolecular structures or of clusters in colloidal and soft materials. In addition, the paper surveys select experimental results and comparisons.

cs.CG↗