conftrace_

molecular simulation

5 papers

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Co-occurring keywords

protein folding (4) neural network reparametrization (1) inverse design (13) virtual screening (11) transition path sampling (2) brownian motion (15) variational formulation (6) diversity metric (18) hill number (1) similarity measure (49)

Papers

Neural Network Reparametrization for Accelerated Optimization in Molecular Simulations NIPS 2024

Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling NIPS 2024

Cousins Of The Vendi Score: A Family Of Similarity-Based Diversity Metrics For Science And Machine Learning AISTATS 2024

M$^2$Hub: Unlocking the Potential of Machine Learning for Materials Discovery NIPS 2023

BASC: Applying Bayesian Optimization to the Search for Global Minima on Potential Energy Surfaces ICML 2016