uw-cmg / MoleProp
☆11Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for MoleProp
- Code to build a probabilistic predictive model for HSP☆35Updated 2 years ago
- image-based generative model for inverse design of solid state materials☆38Updated 2 years ago
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆10Updated 2 months ago
- Language-interfaced fine-tuning for chemistry☆31Updated 11 months ago
- 『Pythonで動かしてはじめる量子化学計算』(コロナ社,2024)☆11Updated 5 months ago
- ☆23Updated 2 years ago
- ☆9Updated 2 years ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆38Updated last month
- ☆24Updated 3 months ago
- Materials Design by Monte Carlo Tree Search☆34Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆32Updated last month
- ☆51Updated last year
- rule-based virtual polymer library generator☆25Updated last month
- Reinforcement learning prioritizes general applicability in reaction optimization☆16Updated 6 months ago
- hierachical automation of the natural sciences☆20Updated 10 months ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆38Updated 2 months ago
- ☆10Updated last year
- ☆19Updated 3 months ago
- Composition-Conditioned Crystal GAN pytorch code☆41Updated 2 years ago
- Benchmarking☆25Updated 2 years ago
- ☆13Updated last month
- ☆27Updated 3 years ago
- Graph neural network potential with charge transfer☆32Updated 2 years ago
- A brain for self-driving laboratories☆26Updated last year
- ☆28Updated 3 months ago
- ☆31Updated 3 weeks ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 2 years ago
- ☆31Updated 4 years ago
- ☆17Updated 3 years ago
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆34Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆37Updated 2 years ago