Robust generative transition-state models for unseen chemistry
https://www.nature.com/articles/s43588-026-01034-5
A modular PyTorch framework for developing physics-informed neural network surrogate models for chemical process modeling
https://github.com/hverma99/pinnse
A knowledge graph framework for digital twins of chemical processes
https://www.nature.com/articles/s44286-026-00392-1
Suiren-1.0 Technical Report: A Family of Molecular Foundation Models
https://arxiv.org/abs/2603.21942
Scikit-learn compatible library for molecular fingerprints and chemoinformatics
https://github.com/MLCIL/scikit-fingerprints
Stereochemistry-Aware Generation of Molecular Transition States
https://github.com/isayevlab/RitS
A New Paradigm for Computational Chemistry
https://arxiv.org/abs/2604.01360v1
AmberTorchPB: A Unified Framework for Poisson–Boltzmann-Based Reaction Field Energy Calculation via Tensor Computation
https://pubs.acs.org/doi/full/10.1021/acs.jctc.6c00085
ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows
https://github.com/NVIDIA/nvalchemi-toolkit-ops
Zatom-1, the first end-to-end, fully open-source foundation model for 3D chemistry
https://github.com/Zatom-AI/zatom
Efficient and Programmable Exploration of Synthesizable Chemical Space
https://arxiv.org/abs/2512.00384
SlaKoNet: A Unified Slater-Koster Tight-Binding Framework Using Neural Network Infrastructure for the Periodic Table
https://github.com/atomgptlab/slakonet
ChemTSv3: Generalizing Molecular Design via Flexible Search Space Control
https://chemrxiv.org/engage/chemrxiv/article-details/694351546e8e74030e1a66c4
Practical Cheminformatics Tutorials
https://github.com/PatWalters/practical_cheminformatics_tutorials
Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design
https://yanliang3612.github.io/NucleusDiff/
ChemTorch · Modular Deep Learning for Reactive Chemistry
https://github.com/heid-lab/ChemTorch
Torch-native, batchable, atomistic simulations
https://github.com/torchSim/torch-sim/
Skala: Accurate and scalable exchange-correlation with deep learning
https://github.com/microsoft/skala
Generative AI for computational chemistry: A roadmap to predicting emergent phenomena
https://www.pnas.org/doi/10.1073/pnas.2415655121
fairchem by the FAIR Chemistry team
https://github.com/facebookresearch/fairchem
Physics-Constrained Machine Learning for Chemical Engineering
https://arxiv.org/abs/2508.20649
Jupyter Notebook Tutorials for Machine Learning in Chemistry
https://xuhuihuang.github.io/mlchem/html/
Open Free Energy
https://openfree.energy/projects/