Simon Olsson
Showing 33 publications
FLOWR: flow matching for structure-aware de novo, interaction- and fragment-based ligand generation
Transferable generative models bridge femtosecond to nanosecond time-step molecular dynamics
Generative flow-based warm start of the variational quantum eigensolver
Minimum-Excess-Work Guidance: Score-Based Sampling with Experimental Data or Sparse Restraints
HollowFlow: Efficient Sample Likelihood Evaluation using Hollow Message Passing
SEMLAFLOW - Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching
Thermodynamic Interpolation: A Generative Approach to Molecular Thermodynamics and Kinetics
Navigating protein landscapes with a machine-learned transferable coarse-grained model
Compositional Flows for 3D Molecule and Synthesis Pathway Co-design
Characterizing Structural and Kinetic Ensembles of Intrinsically Disordered Proteins Using Writhe
Boltzmann priors for Implicit Transfer Operators
Machine Learning in Molecular Dynamics Simulations of Biomolecular Systems
AI Tool for Exploring How Economic Activities Impact Local Ecosystems
Rescuing Off-Equilibrium Simulation Data through Dynamic Experimental Data with dynAMMo
Implicit Transfer Operator Learning: Multiple Time-Resolution Models for Molecular Dynamics
A novel strategy of structure-guided vaccine design to enhance the availability of immunogens
A litmus test for classifying recognition mechanisms of transiently binding proteins
De Novo Drug Design Using Reinforcement Learning with Graph- Based Deep Generative Models
Ecosystem Models Based on Artificial Intelligence
Markov State Models of Protein–Protein Encounters
Markov field models: Scaling molecular kinetics approaches to large molecular machines
BIBAX: a novel structure-guided approach to improve vaccine safety and efficacy
Prediction of the Chemical Context for Buchwald-Hartwig Coupling Reactions
Multi-body effects in a coarse-grained protein force field
Discovery of a hidden transient state in all bromodomain families
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Showing 1 research projects
From atom to organism: Bridging the scales in the design of ion channel drugs