learningmatter-mit / matexLinks
Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules".
☆17Updated 3 months ago
Alternatives and similar repositories for matex
Users that are interested in matex are comparing it to the libraries listed below
Sorting:
- ☆29Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆20Updated 3 weeks ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- Augmented Memory and Beam Enumeration implementation☆24Updated last year
- This repo contains the codes to run solvation free energy prediction.☆10Updated 3 years ago
- metallocage construction and binding affinity calculations☆14Updated 2 years ago
- Diffusion model for transition state prediction☆35Updated last year
- ☆19Updated 2 years ago
- ☆28Updated last week
- ☆27Updated last year
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated last month
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆20Updated 2 years ago
- ☆34Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 6 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning☆13Updated last month
- ☆15Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago
- Deep learning for compound price prediction☆19Updated 10 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- ☆12Updated last month
- ☆23Updated last year
- Flow-matching for coarse graining of miniproteins.☆18Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago