2 citations · 2 across the 10 of their papers we have counts for
13 papers
Action Learning for Scientific Simulations
Sarah Liaw, Yuanqi Du, Yilun Du
Understanding and controlling how systems evolve is central to science and engineering, where many problems require reasoning about complete trajectories. Existing approaches typic…
JANUS: A Multi-modal Foundation Neural Sampler for Disordered Materials
Denis Blessing, Mouyang Cheng, Maximilian Schebek +4
Disordered materials are central to modern technologies, from high-performance alloys to quantum devices, yet understanding and designing them requires exploring an enormous space…
Recipes for Steering and Scaling LLMs via Sampling
Jiajun He, Zongyu Guo, José Miguel Hernández-Lobato +1
Large Language Models (LLMs) are probabilistic models, typically defined by an autoregressive factorization. While recent work has begun to study richer target distributions beyond…
ATLAS: A Foundation Neural Sampler for Amorphous Materials
Mouyang Cheng, Denis Blessing, Botao Yu +4
Amorphous materials exhibit exceptional mechanical and functional properties, yet their rugged energy landscapes are notoriously difficult to sample. Below the glass-transition tem…
Free energy Estimation on Any State Space
Jiajun He, Zijing Ou, Francisco Vargas +4
Free energy estimation is a fundamental yet challenging problem, from physics to statistics. Classical approaches rely on thermodynamic transformations, ranging from direct estimat…
A unified perspective on fine-tuning and sampling with diffusion and flow models
Carles Domingo-Enrich, Yuanqi Du, Michael S. Albergo
We study the problem of training diffusion and flow generative models to sample from target distributions defined by an exponential tilting of a base density; a formulation that su…
Assessing generative modeling approaches for free energy estimates in condensed matter
Maximilian Schebek, Jiajun He, Emil Hoffmann +3
The accurate estimation of free energy differences between two states is a long-standing challenge in molecular simulations. Traditional approaches generally rely on sampling multi…
CREPE: Controlling Diffusion with Replica Exchange
Jiajun He, Paul Jeha, Peter Potaptchik +5
Inference-time control of diffusion models aims to steer model outputs to satisfy new constraints without retraining. Previous approaches have mostly relied on heuristic guidance o…
Trust Region Constrained Measure Transport in Path Space for Stochastic Optimal Control and Inference
Denis Blessing, Julius Berner, Lorenz Richter +4
Solving stochastic optimal control problems with quadratic control costs can be viewed as approximating a target path space measure, e.g. via gradient-based optimization. In practi…
RNE: plug-and-play diffusion inference-time control and energy-based training
Jiajun He, José Miguel Hernández-Lobato, Yuanqi Du +1
Diffusion models generate data by removing noise gradually, which corresponds to the time-reversal of a noising process. However, access to only the denoising kernels is often insu…
FEAT: Free energy Estimators with Adaptive Transport
Jiajun He, Yuanqi Du, Francisco Vargas +4
We present Free energy Estimators with Adaptive Transport (FEAT), a novel framework for free energy estimation -- a critical challenge across scientific domains. FEAT leverages lea…
Accelerated Parallel Tempering via Neural Transports
Leo Zhang, Peter Potaptchik, Jiajun He +5
Markov Chain Monte Carlo (MCMC) algorithms are essential tools in computational statistics for sampling from unnormalised probability distributions, but can be fragile when targeti…
No Trick, No Treat: Pursuits and Challenges Towards Simulation-free Training of Neural Samplers
Jiajun He, Yuanqi Du, Francisco Vargas +5
We consider the sampling problem, where the aim is to draw samples from a distribution whose density is known only up to a normalization constant. Recent breakthroughs in generativ…