ur-whitelab / BO-ICLLinks
BayesOpt + LIFT
☆74Updated 6 months ago
Alternatives and similar repositories for BO-ICL
Users that are interested in BO-ICL are comparing it to the libraries listed below
Sorting:
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- ☆25Updated 10 months ago
- ☆43Updated last year
- [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation☆97Updated 2 years ago
- Large Language Model for Catalyst Property Prediction☆26Updated last year
- ☆10Updated 5 months ago
- Language-interfaced fine-tuning for chemistry☆46Updated 2 years ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆91Updated last year
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆39Updated 9 months ago
- Large language models to generate stable crystals.☆116Updated last year
- Text-based modeling of materials.☆34Updated last year
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆31Updated 2 years ago
- A brain for self-driving laboratories☆45Updated 6 months ago
- Source code of MOLLEO☆52Updated 5 months ago
- Design space subset estimation using Bayesian algorithm execution with sklearn GP models☆25Updated last year
- Modern Hopfield Network (MHN) for template relevance prediction☆47Updated 2 years ago
- ☆48Updated last year
- ☆26Updated 2 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆42Updated last year
- A benchmark dataset for polymer informatics.☆81Updated 4 years ago
- Molecular Set Representation Learning☆50Updated 4 months ago
- Graph Learning over Macromolecule Representations☆23Updated 2 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 3 years ago
- Probing the limitations of multimodal language models for chemistry and materials research☆20Updated 2 months ago
- ☆58Updated 2 years ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆28Updated 9 months ago
- ☆24Updated last year
- Atomic Structure Generation from Reconstructing Structural Fingerprints☆15Updated 3 years ago
- Deep Molecular Dreaming☆25Updated last year