Code for RNE: plug-and-play diffusion inference-time control and energy-based training (ICLR 2026)

GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to create valid molecules, which are encoded in the SAFE molecular …

Official implememtation of CREPE: Controlling diffusion with REPlica Exchange

Terminal-Bench-Science: Evaluating AI agents on research workflows across scientific domains

A repo for transferable sampling of molecular systems

Masked Autoregressive Flow

Official PyTorch Implementation of "SiT: Exploring Flow and Diffusion-based Generative Models with Scalable Interpolant Transformers"

Official Implememtation of FEAT: Free energy Estimators with Adaptive Transport

SDE-Harness (Scientific Discovery Evaluation Framework)

A framework for training energy-based diffusion models for sampling and energy estimation.

Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions"

Agentic Benchmark for LLM-Crafted Heuristics in Combinatorial Optimization (ICLR'26)

[ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) action

code for "Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching"

Reward fine-tuning for Stable Diffusion models based on stochastic optimal control, including Adjoint Matching

The Superposition of Diffusion Models Using the Itô Density Estimator

Python3 translation of AutoDockTools

Graph generative pre-trained transformer

React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate deterministic transition state structures from reactants and…

High accuracy RAG for answering questions from scientific documents with citations

Multi-domain Distribution Learning for De Novo Drug Design

Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation

Implementation of Action Matching

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.