Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).
☆12Jan 13, 2025Updated last year
Alternatives and similar repositories for rxn-lm
Users that are interested in rxn-lm are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Weighted Ensemble Data Analysis and Plotting☆27Jul 17, 2026Updated last month
- Library for processing molecules and reactions in python way☆54Updated this week
- Research repository to the publication: Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molec…☆14Apr 2, 2024Updated 2 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- Dashboard for LLM Drug Discovery Challenge.☆14Sep 6, 2023Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- ☆18Dec 5, 2025Updated 8 months ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆48Apr 30, 2024Updated 2 years ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 5 years ago
- Official code repository for the paper titled "Efficient Molecular Conformer Generation with SO(3) Averaged Flow-Matching and Reflow" (IC…☆16Jan 8, 2026Updated 7 months ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- 分子動力学法ステップ・バイ・ステップ☆17Oct 13, 2019Updated 6 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆99Apr 13, 2026Updated 4 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆54Aug 7, 2026Updated last week
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- ☆24Jul 25, 2024Updated 2 years ago
- ☆20Mar 3, 2026Updated 5 months ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Jul 26, 2023Updated 3 years ago
- [WWW 25] USPTO-LLM: A Large Language Model-Assisted Information-enriched Chemical Reaction Dataset☆20Dec 12, 2024Updated last year
- ☆13Sep 8, 2021Updated 4 years ago
- SMARTS sanitization☆34Mar 2, 2026Updated 5 months ago
- ☆15Aug 8, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- EMNLP 2022 Demo "SynKB: Semantic Search for Chemical Synthesis Procedures"☆17Oct 31, 2022Updated 3 years ago
- ☆13May 21, 2023Updated 3 years ago
- kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.☆64Feb 25, 2025Updated last year
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- Store your chemical data in a single file!☆13May 7, 2025Updated last year
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆29May 7, 2026Updated 3 months ago
- Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction☆22Sep 30, 2020Updated 5 years ago
- ☆15Apr 30, 2025Updated last year
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13May 17, 2026Updated 3 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Python toolkit for pre- and post-processing of FMO calculations☆17Jan 24, 2026Updated 6 months ago
- Web Molecular Toolkit: cheminformatics functionality in TypeScript☆38Jun 28, 2026Updated last month
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- ☆26Jun 2, 2026Updated 2 months ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆32Oct 17, 2023Updated 2 years ago
- Python client for TeraChem Cloud☆13Jul 16, 2026Updated last month
- Python re-implementation of szabo.f☆10Jul 30, 2015Updated 11 years ago