Use cases

J. Phys. Chem. B

Model for the Simulation of the CnEm Nonionic Surfactant Family Derived from Recent Experimental Results

JCTC

The Role of Chemical Heterogeneity in Surfactant Adsorption at Solid−Liquid Interfaces

SIAM News

Computational Topology in Geometric Design: Manifolds to Molecules

JCTC

An Efficient Algorithm for Topological Characterisation of Worm-Like and Branched Micelle Structures from Simulations

Polymer International

What Can Digitization Do For Formulated Product Innovation and Development?

J. Phys. Chem. B

Toward a Standard Protocol for Micelle Simulation

J. Phys. Chem. B

The Challenge to Reconcile Experimental Micellar Properties of the CnEm Nonionic Surfactant Family

In preparation

Phase separation in ternary alcohol/water/hydrocarbin systems: Comparison of micro and meso scale methods

J. Chem. Inf. Model

Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields

IBM J. Of Res. and Dev.

Bayesian optimization for accelerated drug discovery

Pre-Print

Using Bayesian Optimization to Accelerate Virtual Screening for the Discovery of Therapeutics Appropriate for Repurposing for COVID-19

J. Science Advances

Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps

IEEE Services 2022

Fast, Transparent, and High-Fidelity Memoization Cache-Keys for Computational Workflows

ApPLIED 2022

Towards an Approximation-Aware Computational Workflow Framework for Accelerating Large-Scale Discovery Tasks

J. Physical Chemistry Chemical Physics

Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks

Pre-Print

Efficient and Scalable Batch Bayesian Optimization Using K-Means

npj Comp. Materials

Accelerating materials discovery using artificial intelligence, high performance computing and robotics

IBM Researchers develop easy-to-use virtual experiments for Unilever chemists

Virtual formulation of polymeric systems