BoundLess Objective-free eXploration (BLOX) for discovery of out-of-trend materials
☆25May 28, 2020Updated 6 years ago
Alternatives and similar repositories for BLOX
Users that are interested in BLOX are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Jul 15, 2020Updated 6 years ago
- ☆21Sep 19, 2025Updated 10 months ago
- ☆11Apr 22, 2024Updated 2 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated 2 years ago
- Efficient phase diagram construction based on uncertainty sampling☆15Jul 26, 2022Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Materials Design by Monte Carlo Tree Search☆35Dec 2, 2021Updated 4 years ago
- A trainable Binary Quadratic Model (BQM) as a Factorization Machine (FM)☆27Mar 1, 2023Updated 3 years ago
- Generative deep learning model for inorganic materials☆20Mar 24, 2023Updated 3 years ago
- The Core Scientific Dataset Model (CSDM): A versatile and light-weight file-format for scientific datasets.☆18Dec 10, 2025Updated 8 months ago
- Molecule Design using Monte Carlo Tree Search with Neural Rollout☆174Jan 25, 2019Updated 7 years ago
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆26Oct 27, 2023Updated 2 years ago
- ☆17Mar 23, 2021Updated 5 years ago
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆15Jan 22, 2019Updated 7 years ago
- Data-driven risk-conscious thermoelectric materials discovery☆18Jul 31, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Refined and extended version of ChemTS☆124Jul 30, 2026Updated 2 weeks ago
- Implementation of "Chemical Design with GPU-based Ising Machine"☆14Jul 11, 2023Updated 3 years ago
- A modular Python framework for deploying, benchmarking, and analyzing state-of-the-art machine learning potentials and simulation workflo…☆28Aug 4, 2026Updated last week
- Notebooks accompanying the paper on GPR in materials and molecules in Chemical Reviews 2020☆11May 4, 2021Updated 5 years ago
- plug-n-play black box optimizer for high-throughput computing☆52Mar 8, 2023Updated 3 years ago
- ☆16Oct 8, 2023Updated 2 years ago
- ☆19Oct 27, 2020Updated 5 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆31Oct 14, 2021Updated 4 years ago
- ☆25Jan 22, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- COMmon Bayesian Optimization☆163Jan 24, 2021Updated 5 years ago
- Veidt is a deep learning library for materials science.☆18May 5, 2020Updated 6 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆42Mar 30, 2021Updated 5 years ago
- Helpers for working with pymatgen structure graphs.