LSD extends speculative sampling to second-order Langevin dynamics, achieving 3-9x speedup in MD while exactly sampling from the target distribution without relative error.
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Entropy-based sampling of graph ensembles from simulated data quantifies causal structural ambiguity and reveals artifacts in single optimized DAGs.
Felis toolkit delivers zero-shot absolute binding free energy calculations with ligand ranking performance comparable to state-of-the-art relative methods across 43 protein targets and 859 ligands.
citing papers explorer
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Speculative Sampling For Faster Molecular Dynamics
LSD extends speculative sampling to second-order Langevin dynamics, achieving 3-9x speedup in MD while exactly sampling from the target distribution without relative error.
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Causal Atlases from Entropic Inference: Bayesian Networks beyond Optimal DAGs
Entropy-based sampling of graph ensembles from simulated data quantifies causal structural ambiguity and reveals artifacts in single optimized DAGs.
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Development and large-scale benchmarks of a protein--ligand absolute binding free energy toolkit
Felis toolkit delivers zero-shot absolute binding free energy calculations with ligand ranking performance comparable to state-of-the-art relative methods across 43 protein targets and 859 ligands.