相关论文: A screened automated structural search with semiem…

In this paper we present a method to analyze the inner structure of the composite FRP rebar, namely the shift of the real center of gravity with a respect to the geometrical center of rebar and changes of cross-sectional characteristics. We…

We present Genarris, a Python package that performs configuration space screening for molecular crystals of rigid molecules by random sampling with physical constraints. For fast energy evaluations Genarris employs a Harris approximation,…

We consider the problem of variable screening in ultra-high dimensional generalized linear models (GLMs) of non-polynomial orders. Since the popular SIS approach is extremely unstable in the presence of contamination and noise, we discuss a…

We propose a method for program generation based on semantic scaffolds, lightweight structures representing the high-level semantic and syntactic composition of a program. By first searching over plausible scaffolds then using these as…

Artificial Intelligence predicts drug properties by encoding drug molecules, aiding in the rapid screening of candidates. Different molecular representations, such as SMILES and molecule graphs, contain complementary information for…

Searching for novel molecules with desired chemical properties is crucial in drug discovery. Existing work focuses on developing neural models to generate either molecular sequences or chemical graphs. However, it remains a big challenge to…

High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…

Classification of proteins based on their structure provides a valuable resource for studying protein structure, function and evolutionary relationships. With the rapidly increasing number of known protein structures, manual and…

Production software oftentimes suffers from the issue of performance inefficiencies caused by inappropriate use of data structures, programming abstractions, and conservative compiler optimizations. It is desirable to avoid unnecessary…

We present a new use of Answer Set Programming (ASP) to discover the molecular structure of chemical samples based on the relative abundance of elements and structural fragments, as measured in mass spectrometry. To constrain the…

Choosing a suitable deep learning architecture for multimodal data fusion is a challenging task, as it requires the effective integration and processing of diverse data types, each with distinct structures and characteristics. In this…

Multi-component polymer systems are important for the development of new materials because of their ability to phase-separate or self-assemble into nano-structures. The Single-Chain-in-Mean-Field (SCMF) algorithm in conjunction with a soft,…

Machine Reading at Scale (MRS) is a challenging task in which a system is given an input query and is asked to produce a precise output by "reading" information from a large knowledge base. The task has gained popularity with its natural…

Mixed-Integer Linear Programs (MIPs) are powerful and flexible tools for modeling a wide range of real-world combinatorial optimization problems. Predict-and-Search methods operate by using a predictive model to estimate promising variable…

Combinatorial materials libraries provide a powerful platform for mapping how physical properties evolve across binary and ternary cross-sections of multicomponent phase diagrams. While synthesis of such libraries has advanced since the…

We study a two-stage mixed-integer linear program (MILP) with more than 1 million binary variables in the second stage. We develop a two-level approach by constructing a semi-coarse model (coarsened with respect to variables) and a coarse…

Design of cyber-physical systems (CPSs) is a challenging task that involves searching over a large search space of various CPS configurations and possible values of components composing the system. Hence, there is a need for…

The determination of potentials of mean force for solute insertion in a membrane by means of all-atom molecular dynamics simulations is often hampered by sampling issues. A multiscale approach to conformational sampling was recently…

This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…

The concept of molecular mechanics force field has been widely accepted nowadays for studying various processes in biomolecular systems. In this paper, we suggest a modification for the standard CHARMM force field that permits simulations…