- Tutorial
Building Epitaxial Interfaces
Build epitaxial interfaces between crystalline materials by finding compatible orientations via topological matching and generating slab models.
- Tutorial
Machine Learning with MPNICE Embedding
Learn to build, analyze, and apply ML models with MPNICE Embedding.
- Tutorial
Fine-Tuning Machine Learning Force Fields
Learn to fine-tune a pre-trained machine learning force field (MLFF) model to study lattice parameters of 2D materials.
- Tutorial
Protein Characterization: Part 1
Learn a protein characterization workflow: preparing the structure, analyzing surface properties, and performing mixed solvent molecular dynamics.
- Tutorial
De Novo Design of Novel Compounds with REINVENT
Learn to train a generative ML model with REINVENT to design new compounds with property constraints.
- Tutorial
Machine Learning for Formulations Containing Proteins
Learn to build machine learning models for formulations including proteins.
- Tutorial
Catalytic Selectivity Through Microkinetic Modeling
Learn to analyze the selectivity of the catalytic oxidation of CO and H2 on a Pd(111) surface using Microkinetic Modeling (MKM) calculations.
- Tutorial
Simulating Complex Protein Solutions
Learn to prepare a complex protein system for a Molecular Dynamics (MD) simulation.
- Tutorial
Creating a Coarse-Grained Model for Protein Formulations
Learn to use the Coarse-Grained Force Field Builder to automatically fit parameters to the Martini coarse-grained force field for a complex protein solution system.
- Tutorial
Optimizing Viscosity and Cost in Formulations with Missing Structural Data
Learn to build a machine learning (ML) model to predict cost and viscosity of shampoo formulations with missing structural data.
Events
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.
Webinar
Life Science
- Nov 5, 2026
Schrödinger デジタル創薬セミナー~計算化学がもたらす創薬プロセスの変貌~第25回
Schrödingerの計算化学プラットフォームによるタンパク質設計技術の紹介と、課題対応・開発加速への活用法を詳しく解説します。
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
- Nov 17th – Dec 8th, 2026
Bunsen in Action: Agentic AI co-scientist deep-dive series for polymers, batteries, and reactivity
Join us for this series featuring demonstrations where our scientists show directly how your team can leverage Bunsen for specific applications to accelerate innovation, de-risk experimental testing, and unlock high-performing candidates faster than ever before.
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.
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
- Quick Reference Sheet
Coarse-Grained Backmapping
Get an overview of the Coarse-Grained Backmapping panel.
- Quick Reference Sheet
Simple Sugar Builder
Get an overview of the Common Polysaccharide Build Mode of the Sugar Builder.
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.
Free learning resources
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.
Other Resources