The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, we propose InvDesFlow-AL, an active learning-based generative framework for inverse materials design, which iteratively optimizes material generation towards desired properties.
☆25Dec 30, 2025Updated 2 months ago
Alternatives and similar repositories for InvDesFlow-AL
Users that are interested in InvDesFlow-AL are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- PhononBench is a phonon-based benchmark for large-scale dynamical stability evaluation of AI-generated crystals, featuring 100k+ structur…☆29Jan 24, 2026Updated 2 months ago
- ML potentials via transfer learning☆26Updated this week
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Sep 22, 2025Updated 6 months ago
- 简单的客户端高并发框架☆13Sep 28, 2018Updated 7 years ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆45Feb 25, 2026Updated last month
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆13Dec 14, 2024Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- Repo for the paper publishing the superconductor database with 3D crystal structures.☆24Nov 21, 2024Updated last year
- InvDesFlow for the inverse design of high-temperature superconducting materials, integrating generative models, stability models, superco…☆19Jun 23, 2025Updated 9 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆111Aug 13, 2025Updated 7 months ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- WanTiBEXOS code repository☆16Feb 3, 2026Updated last month
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆64Feb 5, 2026Updated last month
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆15Oct 20, 2025Updated 5 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated last month
- A Multi-Operator Equivariant Framework for High-Performance Machine Learning Force Fields, supporting External Fields embedding and Physi…☆18Updated this week
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆32Mar 9, 2026Updated 2 weeks ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆35Feb 10, 2026Updated last month
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 8 months ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆31Jul 29, 2025Updated 7 months ago
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆25Aug 26, 2022Updated 3 years ago
- [NeurIPS 2025 Spotlight] E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products☆22Feb 16, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Codebase for Hyperdecoders https://arxiv.org/abs/2203.08304☆14Oct 11, 2022Updated 3 years ago
- Reproduction of CGCNN for predicting material properties☆24Mar 10, 2026Updated 2 weeks ago
- More efficient and faster version of pyscal☆28Mar 2, 2026Updated 3 weeks ago
- Formatting for ANSI colored strings in Julia☆13Mar 8, 2022Updated 4 years ago
- Machine Learned Interatomic Potential Tools☆24Updated this week
- Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum☆29Nov 7, 2025Updated 4 months ago
- QMCPACK Users Workshop 2019☆13May 24, 2019Updated 6 years ago
- Deep Potential Evolution Accelerator☆23Mar 19, 2026Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations☆31Jul 11, 2025Updated 8 months ago
- Tool to fetch, parse, and standardize materials data from various databases for LeMaterial.☆18Mar 12, 2026Updated 2 weeks ago
- ☆24Nov 1, 2024Updated last year
- GNN property predictor -> molecular generator☆32Aug 14, 2025Updated 7 months ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆24Mar 7, 2025Updated last year
- Simulation package for light-matter interaction.☆25May 1, 2025Updated 10 months ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated last year