aspuru-guzik-group / selfies_tutorialLinks
☆15Updated 4 years ago
Alternatives and similar repositories for selfies_tutorial
Users that are interested in selfies_tutorial are comparing it to the libraries listed below
Sorting:
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- AIMNet-NSE model☆46Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- tmQM dataset files☆62Updated 9 months ago
- ☆19Updated last month
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated 2 months ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆57Updated 2 weeks ago
- Multimodal aid for mining of chemical reactions from PDFs☆32Updated 6 months ago
- metallocage construction and binding affinity calculations☆16Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- ☆35Updated 5 months ago
- ☆15Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆31Updated 3 years ago
- MLP training for molecular systems☆55Updated last month
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- This is the repository corresponding to the TS-tools project.☆25Updated 4 months ago
- The architector python package - for 3D metal complex design. C22085☆77Updated last month
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- rule-based virtual polymer library generator☆47Updated 3 weeks ago
- Synthesis generative model☆48Updated 8 months ago
- ☆25Updated 2 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- ☆54Updated 3 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated this week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated 2 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago