ChemDFM-R: Chemical Reasoner LLM
A 14B-parameter chemical reasoning LLM enhanced with atomized functional group knowledge and mix-sourced distillation …
Algorithms
A Convexity Principle for Interacting Gases
Introduces displacement interpolation to prove ground state uniqueness via optimal transport, establishing foundations …
Building Normalizing Flows with Stochastic Interpolants
A continuous-time normalizing flow using stochastic interpolants and quadratic loss to bypass costly ODE …
Flow Matching for Generative Modeling
A simulation-free framework for training Continuous Normalizing Flows using Conditional Flow Matching and Optimal …
Flow Straight and Fast
A unified ODE-based framework for generative modeling and domain transfer that learns straight paths for fast 1-step …
Neural Ordinary Differential Equations
Introduces ODE-Nets, a continuous-depth neural network model parameterized by ODEs, enabling constant memory …
Score Matching and Denoising Autoencoders
Theoretical paper proving the equivalence between training Denoising Autoencoders and performing Score Matching on a …
Score-Based Generative Modeling with SDEs
Unified SDE framework for score-based generative models, introducing Predictor-Corrector samplers and achieving SOTA on …
DynamicFlow: Integrating Protein Dynamics into Drug Design
Flow matching model that co-generates ligands and flexible protein pockets, addressing rigid-receptor limitations in …
InvMSAFold: Fast & Diverse Inverse Folding
A fast, diverse inverse folding method combining deep learning with Potts models to capture full sequence landscapes.
Online Handwritten Chemical Formula Structure Analysis
A hierarchical grammar-based approach for recognizing and analyzing online handwritten chemical formulas in mobile …
SVM-HMM Online Classifier for Chemical Symbols
A dual-stage classifier combining SVM and HMM to recognize online handwritten chemical symbols, introducing a reordering …