相关论文: A Bayesian Flow Network Framework for Chemistry Ta…

Revolutionizing drug discovery demands more than just understanding molecular interactions - it requires generative models that can design novel ligands tailored to specific biological targets. While chemical Language Models (cLMs) have…

Continuous-time Bayesian networks (CTBNs) constitute a general and powerful framework for modeling continuous-time stochastic processes on networks. This makes them particularly attractive for learning the directed structures among…

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…

Meshing is a critical, but user-intensive process necessary for stable and accurate simulations in computational fluid dynamics (CFD). Mesh generation is often a bottleneck in CFD pipelines. Adaptive meshing techniques allow the mesh to be…

Conditional Flow Matching (CFM) models can generate high-quality samples from a non-informative prior, but they can be slow, often needing hundreds of network evaluations (NFE). To address this, we propose Implicit Dynamical Flow Fusion…

Active learning optimizes the exploration of large parameter spaces by strategically selecting which experiments or simulations to conduct, thus reducing resource consumption and potentially accelerating scientific discovery. A key…

Bayesian learning of model parameters in neural networks is important in scenarios where estimates with well-calibrated uncertainty are important. In this paper, we propose Bayesian quantized networks (BQNs), quantized neural networks…

The parameterization of simulation-based models is a central yet laborious task in computational chemistry and physics, often driven by human intuition and manual iteration. Automating this task necessitates the definition of suitable…

Using control barrier functions (CBFs) as safety filters provides a computationally inexpensive yet effective method for constructing controllers in safety-critical applications. However, using CBFs requires the construction of a valid CBF,…

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…

We propose Functional Flow Matching (FFM), a function-space generative model that generalizes the recently-introduced Flow Matching model to operate in infinite-dimensional spaces. Our approach works by first defining a path of probability…

Chemistry Foundation Models (CFMs) that leverage Graph Neural Networks (GNNs) operating on 3D molecular graph structures are becoming indispensable tools for computational chemists and materials scientists. These models facilitate the…

Generative models excel at synthesizing high-fidelity samples from complex data distributions, but they often violate hard constraints arising from physical laws or task specifications. A common remedy is to project intermediate samples…

It is well known that deep generative models have a rich latent space, and that it is possible to smoothly manipulate their outputs by traversing this latent space. Recently, architectures have emerged that allow for more complex…

Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann Generators tackle this problem by pairing a generative model, capable of exact likelihood computation, with…

The class of recurrent mixture density networks is an important class of probabilistic models used extensively in sequence modeling and sequence-to-sequence mapping applications. In this class of models, the density of a target sequence in…

In multimedia forensics, learning-based methods provide state-of-the-art performance in determining origin and authenticity of images and videos. However, most existing methods are challenged by out-of-distribution data, i.e., with…

Foundation models have demonstrated a great ability to achieve general human-level intelligence far beyond traditional approaches. As the technique keeps attracting attention from the AI community, an increasing number of foundation models…

In this work, we are introducing a Quantum-Classical Bayesian Neural Network (QCBNN) that is capable to perform uncertainty-aware classification of classical medical dataset. This model is a symbiosis of a classical Convolutional NN that…

Modeling the dynamical flows on networks of biomolecular machines often entails computing node populations and edge fluxes with Master Equations and correlating machine performance with entropy production. But this alone is not sufficient…