☆17Mar 25, 2025Updated last year
Alternatives and similar repositories for chem-MFBO
Users that are interested in chem-MFBO are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆41Dec 17, 2025Updated 5 months ago
- Bayesian optimization for chemistry☆19Mar 20, 2024Updated 2 years ago
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆34Jan 16, 2026Updated 4 months ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆12Nov 17, 2023Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆61Feb 24, 2026Updated 3 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A python package for spectral deconvolution of UV-Vis waveforms☆14Jul 1, 2021Updated 4 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- ChemDataWriter is a transformer-based library for automatically generating research books in the chemistry area.☆13Oct 7, 2023Updated 2 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆24Apr 9, 2026Updated last month
- ☆19May 15, 2025Updated last year
- ☆25Jan 22, 2025Updated last year
- POINT2 Database -- POlymer INformatics Training and Testing Database based on PI1M☆30Mar 10, 2026Updated 2 months ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆25Jun 23, 2022Updated 3 years ago
- A Battery Interface Ontology based on EMMO☆56Apr 30, 2026Updated last month
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- This is a fast GPU SPH framework☆22Jul 6, 2025Updated 11 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆24Nov 23, 2017Updated 8 years ago
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆44Mar 23, 2026Updated 2 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆86Apr 7, 2026Updated 2 months ago
- ALL Molecular ML papers from NeurIPS'24.☆66Nov 16, 2024Updated last year
- Basic sanity checks for MOFs.☆35Apr 13, 2026Updated last month
- ☆12Sep 9, 2020Updated 5 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Nov 22, 2024Updated last year
- 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.
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆32Jul 29, 2025Updated 10 months ago
- Surrogate benchmarks for HPO problems☆33May 26, 2025Updated last year
- Chemprop benchmarking scripts and data for v1☆33Jun 4, 2024Updated 2 years ago
- The starter repository for submissions to the GeneDisco challenge for optimized experimental design in genetic perturbation experiments.☆23Mar 22, 2022Updated 4 years ago
- ☆29Jan 16, 2026Updated 4 months ago
- Additional code for carrying out neural network modeling of hybrid DFT Hamiltonians (arxiv.org/abs/2302.08221)☆16Aug 29, 2024Updated last year
- Design of metal-organic frameworks using deep dreaming approaches☆21Dec 2, 2025Updated 6 months ago
- ☆13Nov 2, 2024Updated last year
- An ecosystem for digital reticular chemistry☆53Sep 10, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆17Feb 6, 2025Updated last year
- python数据分析（包括pandas、numpy、seaborn）☆22Aug 23, 2022Updated 3 years ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆36Apr 29, 2026Updated last month
- A langchain agent that retries☆51Aug 11, 2023Updated 2 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆20Sep 3, 2025Updated 9 months ago
- Tutorial on LLMs and agents☆30Sep 10, 2025Updated 8 months ago
- Meta-Learning Acquisition Functions for Transfer Learning in Bayesian Optimization☆42Apr 24, 2020Updated 6 years ago