- Publication
- Jan 16, 2022
Active Learning Accelerates Design and Optimization of Hole-Transporting Materials for Organic Electronics
Hadi Abroshan, et al. Frontiers in Chemistry, 2022
- Publication
- Jan 16, 2022
Design of organic electronic materials with a goal-directed generative model powered by deep neural networks and high-throughput molecular simulations
H. Shaun Kwak, et al. Frontiers in Chemistry, 2022
- Publication
- Jan 11, 2022
Atomistic molecular dynamics in PEO/PMMA blends having the significantly different glass transition temperatures
Junko Habasaki, The American Ceramic Society, 2022
- Publication
- Jan 1, 2022
Theoretical predictions of nonlinear optical characteristics of Y-type chromophores with quinoxaline moieties in a bridge
Alina I. Levitskay, et al. Computational and Theoretical Chemistry, 2022, 1207, 113535
- Publication
- Jan 1, 2022
Comparative evaluation of ibuprofen co-crystals prepared by solvent evaporation and hot melt extrusion technology
Sharvari M. Kshirsagar, et al. JDDST, 2022, 67
- Publication
- Dec 29, 2021
Design and Synthesis of Novel Oxime Ester Photoinitiators Augmented by Automated Machine Learning
Won Jung Lee, et al. Chemistry of Materials, 2022, 34(1), 116-127
- Publication
- Dec 24, 2021
Template-free reaction networks enable predictive and automated analysis of complex electrochemical reaction cascades
Daniel Barter, et al. ChemRxiv, 2021, Preprint
- Publication
- Dec 23, 2021
Experimental Investigations of AlMg3 Components with Polyurethane and Graphene Oxide Nanosheets Composite Coatings, after Accelerated UV-Aging
Alin Constantin Murariu, et al. MDPI, 2022, 27(1)
- Publication
- Dec 22, 2021
Understanding the Effects of Interfacial Lithium Ion Concentration on Lithium Metal Anode
Jimin Park, et al. Advanced Science, 2021, 9(6)
- Publication
- Dec 21, 2021
Optical Configuration Effect on the Structure and Reactivity of Diastereomers Revealed by Spin Effects and Molecular Dynamics Calculations
Aleksandra A Ageeva, et al. Int J Mol Sci, 2021, 23(1), 38
- Publication
- Dec 16, 2021
Achieving High Efficiency and Pure Blue Color in Hyperfluorescence Organic Light Emitting Diodes using Organo-Boron Based Emitters
Kenkera Naveen, et al. Advanced Functional Materials, 2021, 32(12), 2110356
- Publication
- Dec 8, 2021
Ion Diffusion through Nanocellulose Membranes: Molecular Dynamics Study
Mohit Garg and Igor Zozoulenko, ACS Applied Bio Materials, 2021, 4(12), 8301-8308
Events
Webinar
Life Science
- Oct 22, 2026
Advanced chemical space exploration for the discovery of mutant-selective EGFR inhibitors
In this webinar, Schrödinger’s medicinal and computational chemists will show how they tackled the EGFR triple-mutant problem by coupling industry-leading free energy perturbation technology (FEP+) with de novo design workflows to effectively explore novel chemical space and identify reversible inhibitor scaffolds.
Webinar
Materials Science
- Oct 27, 2026
AI/ML and physics-driven materials innovation in electronic packaging
In this webinar, we will cover state-of-the-art computational workflows for predicting key properties of polymer packaging materials, an essential aspect of the “predict-first” approach.
Webinar
Life Science
- Nov 4, 2026
Steering high-throughput de novo design toward synthesis-ready leads with an agentic co-scientist
In this webinar, we explore how Schrödinger’s platform brings AutoDesigner, FEP+, and RetroSynth together inside Bunsen, our agentic co-scientist.
Webinars
Webinar
Materials Science
- Oct 27, 2026
AI/ML and physics-driven materials innovation in electronic packaging
In this webinar, we will cover state-of-the-art computational workflows for predicting key properties of polymer packaging materials, an essential aspect of the “predict-first” approach.
Webinar
Materials Science
- Oct 6, 2026
Accelerating materials innovation with Bunsen, your agentic co-scientist for physics & AI
In this webinar, practical materials development case studies will show how Bunsen moves beyond a conventional chat interface to plan and execute multi-step workflows spanning literature and data analysis, quantum mechanics and molecular dynamics simulations, machine learning, iterative candidate refinement, and the synthesis of results into clear, shareable reports.
Webinar
Life Science
Materials Science
- Sep 23, 2026
Bunsen: Where Validated Scientific Workflows Meet Agentic AI
Join Schrödinger CTO Pat Lorton for an introduction to Bunsen. Pat will share how Bunsen allows researchers to set up, run, and troubleshoot multi-stage workflows without command-line friction or manual setup.
Tutorials
- Tutorial
Introduction to Materials Science Maestro Tutorial
An introduction to Materials Science Maestro, covering basic navigation, an intro to building models and several of the key functionalities of the graphical user interface.
- Tutorial
Disordered System Building and Molecular Dynamics Multistage Workflows
Learn to use the Disordered System Builder and Molecular Dynamics Multistage Workflow panels to build and equilibrate model systems.
- Tutorial
Introduction to Geometry Optimizations, Functionals and Basis Sets
Perform geometry optimizations on simple organic molecules and learn basics regarding functionals and basis sets.
Training Videos
Video
Materials Science
Getting Going with MS Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
Video
Materials Science
Launching, Saving and Importing – Getting Going with MS Maestro
Learn Launching, Saving and Importing in the Getting Going with Materials Science (MS) Maestro Video Series.
Video
Materials Science
Navigating the Graphical User Interface – Getting Going with MS Maestro
Learn how to navigate the Graphical User Interface in the Getting Going with Materials Science (MS) Maestro Video Series.
Publications
- Publication
- Jun 3, 2026
Data-Driven Design of Organic Semiconductors Exhibiting Low Reorganization Energy via Hierarchical Variational Autoencoders, Gaussian Mixture Regression, and Bayesian Optimization
Nakanishi, et al. Journal of Chemical Information and Modeling, 2026, 66(12), 7034–7045
- Publication
- May 27, 2026
Digital Discovery of Large-Scale Optoelectronic Materials via MPNICE Machine-Learning Force Fields
Abroshan, et al. Physical Chemistry Chemical Physics, 2026, 28(24), 14764–14774
- Publication
- Apr 23, 2026
Multiobjective Design of Electrolyte Solvents via Physics-Based Modeling and Reinforcement Learning
Afzal, et al. ACS Applied Engineering Materials, 2026, 4(5), 2140–2150
Case Studies
Case Study
Materials Science
- Sep 14, 2026
Predict skin products safety and efficacy computationally —ahead of the lab
As global animal testing bans expand, benchwork alone is no longer enough to meet modern safety benchmarks.
Case Study
Materials Science
- Jul 11, 2025
Advancing sustainable food processing through integrated experimental and molecular simulation approaches
Scientists from Schrödinger and UMass carried out comprehensive studies experimentally and computationally to investigate the key properties and extrusion performance of zein-formulated meat alternatives.
Case Study
Life Science
Materials Science
White Papers
White Paper
Materials Science
White Paper
Materials Science
White Paper
Materials Science
Quick Reference Sheets
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Coarse-Grained Backmapping
Get an overview of the Coarse-Grained Backmapping panel.
Latest insights from Extrapolations blog
Blog
How L’Oreal Uses Digital Simulation to Explore Sustainable Product Ingredients
Most of us could name at least one cosmetic or personal care product that’s essential to looking and feeling our best. Whether it’s a specific kind of soap, a brand of mascara, the right shade of lipstick or the shampoo that works best for our hair, these products have become a critical part of our daily routine.
Uncovering Better Materials for the Spacecraft of Tomorrow
When it comes to solving problems for his job, the work done by Dr. Levi Moore actually is rocket science. As a research chemist with the United States Air Force Research Laboratory, he’s tasked with helping to develop new materials that make it easier and safer to launch rockets into space.
Sustainable Food Packaging Designed at the Atomic Level
Each year, an estimated 330 million metric tonnes of plastic are produced globally. A significant portion of that plastic becomes waste, clogging landfills, rivers, and the ocean for centuries, damaging ecosystems and negatively impacting human health.
Training & Resources
Online certification courses
Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.
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Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.
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