IBM RXN for Chemistry
Link: rxn.res.ibm.com
A powerful, free-to-use AI-driven synthetic planning tool providing automated reaction prediction, retrosynthesis, and experimental procedure generation. Ideal for grad students to rapidly identify feasible reaction pathways and experimental setups.
AlphaFold
Link: alphafold.ebi.ac.uk
Revolutionary AI platform accurately predicts 3D protein structures from sequences. Especially valuable in biochemical and pharmaceutical research, dramatically accelerating hypothesis testing and drug design.
DeepChem
Link: deepchem.io
Versatile open-source toolkit for applying deep learning to chemistry-related problems like materials science, bioinformatics, and drug discovery. Offers excellent learning resources for students new to computational chemistry.
ASKCOS (MIT)
Link: askcos.mit.edu
An open-source suite for computer-aided synthesis planning, ASKCOS uses advanced AI and cheminformatics for retrosynthetic analysis. It provides multiple one-step retrosynthesis models and additional modules for reaction condition recommendation, outcome prediction, and complexity scoring ideal for planning organic synthesis route
ExoMatter
Link: exomatter.ai
ExoMatter is an AI-driven R&D platform that accelerates the discovery and evaluation of advanced inorganic materials, especially crystalline solids, for applications such as batteries, catalysts, coatings, and more. It combines scientific data mining with predictive modeling to rapidly screen materials based on performance, sustainability, and cost objectives. Trusted by industry and research institutions, ExoMatter helps identify high-performance material candidates within seconds, significantly reducing traditional trial and error cycles in materials development
SAMSON
Link: samson-connect.net
SAMSON is a modular, interactive platform for molecular modeling, nanoscience, and materials design. It supports a wide range of simulations, including quantum chemistry, molecular dynamics, and mesoscopic modeling. Its extensible architecture allows users to add apps and plugins tailored to specific research needs, from visualizing complex nanostructures to simulating their electronic, mechanical, or thermal properties. SAMSON is ideal for both educational and high-level research use in computational chemistry and nanotechnology.