相关论文: Generating Physically Consistent Molecules with En…

Fast and accurate generation of molecular conformers is desired for downstream computational chemistry and drug discovery tasks. Currently, training and sampling state-of-the-art diffusion or flow-based models for conformer generation…

We propose enforcing constraints on Model-Based Diffusion by introducing emerging barrier functions inspired by interior point methods. We demonstrate that the standard Model-Based Diffusion algorithm can lead to catastrophic performance…

Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a…

Global Autoregressive Models (GAMs) are a recent proposal [Parshakova et al., CoNLL 2019] for exploiting global properties of sequences for data-efficient learning of seq2seq models. In the first phase of training, an Energy-Based model…

Diffusion-based models have shown great promise in molecular generation but often require a large number of sampling steps to generate valid samples. In this paper, we introduce a novel Straight-Line Diffusion Model (SLDM) to tackle this…

Energy-based models for discrete domains, such as graphs, explicitly capture relative likelihoods, naturally enabling composable probabilistic inference tasks like conditional generation or enforcing constraints at test-time. However,…

Maximum likelihood estimation is widely used in training Energy-based models (EBMs). Training requires samples from an unnormalized distribution, which is usually intractable, and in practice, these are obtained by MCMC algorithms such as…

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly…

Accurate and high-resolution Earth system model (ESM) simulations are essential to assess the ecological and socio-economic impacts of anthropogenic climate change, but are computationally too expensive to be run at sufficiently high…

We study the problem of learning associative memory -- a system which is able to retrieve a remembered pattern based on its distorted or incomplete version. Attractor networks provide a sound model of associative memory: patterns are stored…

Policy targets evolve faster than the Coupled Model Intercomparison Project cycles, complicating adaptation and mitigation planning that must often contend with outdated projections. Climate model output emulators address this gap by…

In this paper, we quantify the impact of using non-convergent Markov chains to train Energy-Based models (EBMs). In particular, we show analytically that EBMs trained with non-persistent short runs to estimate the gradient can perfectly…

Sampling from unnormalized densities is analogous to the generative modeling problem, but the target distribution is defined by a known energy function instead of data samples. Because evaluating the energy function is often costly, a…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Energy-based models (EBMs) implement inference as gradient descent on a learned Lyapunov function, yielding interpretable, structure-preserving alternatives to black-box neural ODEs and aligning naturally with physical AI. Yet their use in…

Anomaly-diffusing energy balance models (AD-EBM) are routinely employed to analyze and emulate the warming response of both observed and simulated Earth systems. We demonstrate a deficiency in common multi-layer as well as…

Generative models, especially diffusion models (DMs), have achieved promising results for generating feature-rich geometries and advancing foundational science problems such as molecule design. Inspired by the recent huge success of Stable…

In this paper, we focus on the problem of integrating Energy-based Models (EBM) as guiding priors for motion optimization. EBMs are a set of neural networks that can represent expressive probability density distributions in terms of a Gibbs…

Flow Matching has emerged as a powerful framework for learning continuous transformations between distributions, enabling high-fidelity generative modeling. This work introduces Symmetrical Flow Matching (SymmFlow), a new formulation that…

What is the shortest path between two data points lying in a high-dimensional space? While the answer is trivial in Euclidean geometry, it becomes significantly more complex when the data lies on a curved manifold -- requiring a Riemannian…