TrajCast: Force-Free MD Through Autoregressive Equivariant Networks
☆60Sep 23, 2025Updated 7 months ago
Alternatives and similar repositories for trajcast
Users that are interested in trajcast are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 2 months ago
- LillyMol Public Code☆17Updated this week
- [Sci. Adv. 2026] The official repository of our paper "Steering Semi-flexible Molecular Diffusion Model for Structure-Based Drug Design w…☆21Apr 18, 2026Updated 2 weeks ago
- P2DFlow: A Protein Ensemble Generative Model with SE(3) Flow Matching☆43May 22, 2025Updated 11 months ago
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated last month
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆59Feb 17, 2026Updated 2 months ago
- Learning Universal Representations of Intermolecular Interactions with ATOMICA☆214Apr 13, 2026Updated 2 weeks ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- ☆16Oct 27, 2024Updated last year
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated last year
- Heat capacity predictor for porous materials☆14Jun 13, 2024Updated last year
- Molecular dynamics without molecules: searching the conformational space of proteins with generative neural networks☆11Jun 13, 2022Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆29Updated this week
- Neural Iterative Selection-Expansion using LigandMPNN/LASErMPNN and Boltz-2x☆33Apr 23, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆68Feb 10, 2026Updated 2 months ago
- Synthetic Accessibility via Fragment Assembly Generation☆23Apr 18, 2026Updated 2 weeks ago
- A simple Python package to visualize and explain RDKit SlogP_VSA, SMR_VSA, EState_VSA, VSA_EState descriptor and atomic contributions☆13Mar 26, 2026Updated last month
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆37Mar 19, 2026Updated last month
- Torch-native, batchable, atomistic simulations.☆454Apr 25, 2026Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆46Oct 17, 2025Updated 6 months ago
- ☆15Apr 30, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆46Dec 30, 2025Updated 4 months ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 5 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆211Apr 17, 2026Updated 2 weeks ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- This Python package is designed for mapping the solution space of machine learning models. An understanding of the organisation of the so…☆22Sep 18, 2025Updated 7 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 6 months ago
- Flow matching for accelerated simulation of atomic transport☆66Oct 17, 2025Updated 6 months ago
- Computing representations for atomistic machine learning☆80Apr 2, 2026Updated last month
- Fully automated high-throughput MD pipeline☆89Mar 11, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 5 months ago
- Generative modeling of molecular dynamics trajectories☆214Mar 22, 2026Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆49Jan 28, 2026Updated 3 months ago
- OMNI-P2x: A universal neural network potential for excited states☆13Mar 19, 2026Updated last month
- ☆23Jan 17, 2026Updated 3 months ago
- PandaDock: Physics based Molecular Docking with GNN Scoring☆95Feb 25, 2026Updated 2 months ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆46Apr 20, 2026Updated last week