| Crystal Diffusion Variational AutoEncoder (CDVAE) |
Generating the periodic structure of materials. |
Code/ML, Code/Lib |
| DiffCSP |
Generative diffusion model for crystal structure prediction. |
Code/Lib, Code/ML |
| DiffCSP++ |
Generative diffusion model for crystal structure prediction with space group constraints. |
Code/Lib, Code/ML |
| CrysBFN |
A periodic Bayesian flow for material generation. |
Code/ML, Code/Lib |
| CrystalFormer |
A foundation model for crystal structure generation and prediction. |
Code/ML, Code/Lib |
| DM2 |
Diffusion models for disordered materials. |
Code/ML, Code/Lib |
| CrystalDiT |
A diffusion transformer for crystal generation. |
Code/ML, Code/Lib |
| LEGO-xtal |
LEGO-Cryst: local environment geometry-oriented crystal generator. |
Code/ML, Code/Lib |
| SynCry |
Structural modification of unsynthesizable inorganic crystal structure into synthesizable one. |
Code/ML, Code/Lib |
| PropMolFlow |
SE(3) equivariant flow matching for property-guided molecule generation. |
Code/ML, Code/Lib |
| MolCrystalFlow |
Molecular crystal structure prediction with flow matching. |
Code/ML, Code/Lib |
| DiffCrysGen |
A unified score-based diffusion model for accelerated design of diverse inorganic crystalline materials. |
Code/ML, Code/Lib |
| OXtal |
An all-atom diffusion model for molecular crystal structure prediction. |
Code/ML, Code/Lib |
| XtalPaint |
Crystal structure inpainting. |
Code/ML, Code/Lib |
| miad |
Mirage atom diffusion (MiAD) for de novo crystal generation. |
Code/ML, Code/Lib |
| CrystaLLM-pi |
Discovery and recovery of crystalline materials with property-conditioned transformers. |
Code/ML, Code/Lib |
| OMatG |
Generative framework for crystal structure prediction and de novo generation of inorganic crystals. |
Code/ML, Code/Lib |
| Matra App |
Online web interface for Matra, an autoregressive transformer model designed for the inverse design of inorganic crystal structures. |
App, Code/ML |
| CatDRX |
Reaction-conditioned generative model for catalyst design and optimization. |
Code/ML, Code/Lib |
| molSimplify Lite |
Online web interface for molSimplify, a tool for first-principles automated generation and screening of transition metal complexes. |
App, Code/ML |
| DiffDock |
Diffusion steps, twists, and turns for molecular docking. |
Code/ML, Code/Lib |
| crystalformer-csp |
Autoregressive transformer integrating generative modeling and physics-driven optimization for crystal structure prediction. |
Code/ML, Code/Lib |
| wyckoffdiff_adaptor |
Symmetry-aware conditional generation of crystal structures using diffusion models. |
Code/ML, Code/Lib |
| MEIDNet |
Multimodal equivariant inverse design network for property-conditioned constrained inverse design of cubic ABX3 perovskites. |
Code/ML, Code/Lib |
| zeosyn_gen |
Generative diffusion approach to materials synthesis planning. |
Code/ML, Code/Lib |
| MSP-LLM |
Large Language Model framework for complete material synthesis planning. |
Code/ML, Code/Lib |
| SynthesisSimilarity |
Precursor recommendation for inorganic synthesis using machine learning and materials similarity. |
Code/ML, Code/Lib |
| CycleChemist |
Dual-pronged predictive and generative framework for organic photovoltaic discovery. |
Code/ML, Code/Lib |
| Altermagnet-inverse-design |
Inverse design of altermagnetic materials using Bayesian optimization and machine learning surrogate models. |
Code/ML, Code/WF |
| MatterGen |
Inorganic materials design across the periodic table guided by property constraints. |
Code/ML, Code/Lib |
| mattergenbis |
Adaptive constraint guidance for fine-tuning-free inorganic crystal structure generation using the MatterGen model. |
Code/ML, Code/Lib |
| MagMatLLM |
Hybrid framework integrating Large Language Model crystal generation with genetic algorithms and data augmentation. |
Code/ML, Code/Lib |
| Perovskite-R1 |
Domain-specialized Large Language Model for precursor additive discovery and experimental design in perovskite solar cell research. |
Code/ML, Code/Lib |
| atomcomposer |
Autonomous reinforcement learning agent for first-principles 3D isomer discovery. |
Code/ML, Code/Lib |
| AMDEN-code |
Diffusion-model-based framework for inverse design of amorphous materials. |
Code/ML, Code/Lib |
| G-SchNet |
Generative neural network extension for molecular design and structure prediction. |
Code/ML, Code/Lib |
| PLaID |
Preference-aligned language model for targeted inorganic materials design. |
Code/ML, Code/Lib |
| ProtoCSP |
Discovery of solid solutions, high-entropy alloys, and complex crystals through prototype transmutation and machine learning interatomic potential validation. |
Code/ML, Code/Lib |
| alm |
Unified modeling of natural language and 3D atomic structures to understand, generate, and optimize materials. |
Code/ML, Code/Lib |
| xtaledit |
Elemental-substitution-based analysis of structural novelty in AI-generated crystals. |
Code/ML, Code/Lib |
| MolMiner |
Fragment-based, geometry-aware, and order-agnostic autoregressive model for molecular design. |
Code/ML, Code/Lib |