conftrace_

molecular simulation

7 papers

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Co-occurring keywords · papers mentioning both

protein folding (2) neural network reparametrization (1) inverse design (1) virtual screening (1) transition path sampling (1) brownian motion (1) variational formulation (1) diversity metric (1) hill number (1) similarity measure (1)

Papers

TRADE: Transfer of Distributions between External Conditions with Normalizing Flows AISTATS 2025 Cousins Of The Vendi Score: A Family Of Similarity-Based Diversity Metrics For Science And Machine Learning AISTATS 2024 Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling NeurIPS 2024 MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design ICLR 2024 Neural Network Reparametrization for Accelerated Optimization in Molecular Simulations NeurIPS 2024 M$^2$Hub: Unlocking the Potential of Machine Learning for Materials Discovery NeurIPS 2023 BASC: Applying Bayesian Optimization to the Search for Global Minima on Potential Energy Surfaces ICML 2016