ramanathanlab / SciFM24-Tutorial
Tutorial notebooks for SciFM24
☆11Updated 5 months ago
Related projects: ⓘ
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 2 years ago
- Better Data Splits for Machine Learning☆54Updated last month
- Library for training Gaussian Processes on Molecules☆36Updated 2 years ago
- BayesOpt + LIFT☆64Updated this week
- ☆77Updated 3 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆30Updated last year
- Distributed PyTorch implementation of multi-headed graph convolutional neural networks☆60Updated this week
- Learning free energy landscapes using artificial neural networks☆13Updated 6 years ago
- ☆35Updated 5 months ago
- A brain for self-driving laboratories☆25Updated 11 months ago
- Comparing graph representations for molecular features prediction☆20Updated last year
- A reinforcement learning library for material and molecule optimization☆28Updated 5 months ago
- Machine learning for molecular dynamics☆12Updated 3 weeks ago
- 🦜 DISCOTRESS 🦜 is a software package to simulate and analyse the dynamics on arbitrary Markov chains☆25Updated 3 years ago
- Python package for generating Markov state models☆18Updated 2 years ago
- Atomic Structure Generation from Reconstructing Structural Fingerprints☆14Updated last year
- Source code of MOLLEO☆31Updated 2 months ago
- Golem: an algorithm for robust experiment and process optimization☆16Updated 3 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆66Updated last year
- ☆31Updated last month
- ☆40Updated 2 years ago
- Benchmark for Biophysical Sequence Optimization Algorithms☆12Updated 2 months ago
- Steerable E(3) GNN in jax☆22Updated 11 months ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆49Updated last year
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆37Updated last month
- Generative Pretrained Autoregressive Transformer Graph Neural Network applied to the Analysis and Discovery of Materials☆16Updated last year
- Data analytics for molecular solids melting points☆26Updated last year
- Experimental design and Bayesian optimization library in Python/PyTorch☆48Updated last month
- Molecular mechanics systems and simulation data☆15Updated 3 months ago
- Tools for building equivariant polynomials on reductive Lie groups.☆26Updated last year