schwallergroup / chaosLinks
☆18Updated 11 months ago
Alternatives and similar repositories for chaos
Users that are interested in chaos are comparing it to the libraries listed below
Sorting:
- ☆11Updated last year
- rule-based virtual polymer library generator☆41Updated 2 weeks ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 10 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 9 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆30Updated 10 months ago
- ☆31Updated 11 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated last month
- fastsolv python package, website, and paper code☆19Updated last month
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆22Updated 4 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆34Updated 10 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆20Updated 2 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆21Updated last month
- ☆18Updated last year
- metallocage construction and binding affinity calculations☆14Updated 2 years ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆17Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆39Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆19Updated 3 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆41Updated 2 years ago
- Accelerating Bayesian reaction optimization with limited data☆10Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆39Updated 2 months ago
- The architector python package - for 3D metal complex design. C22085☆61Updated last week
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆25Updated last year
- This is the repository corresponding to the TS-tools project.☆23Updated 3 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 7 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year