相关论文: Torsional-GFN: a conditional conformation generato…

Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design…

Learning the underlying distribution of molecular graphs and generating high-fidelity samples is a fundamental research problem in drug discovery and material science. However, accurately modeling distribution and rapidly generating novel…

In this paper, we propose a new and unified approach for nonparametric regression and conditional distribution learning. Our approach simultaneously estimates a regression function and a conditional generator using a generative learning…

This work introduces the generative fractional diffusion model for protein generation (ProT-GFDM), a novel generative framework that employs fractional stochastic dynamics for protein backbone structure modeling. This approach builds on the…

We propose a deep generative approach to sampling from a conditional distribution based on a unified formulation of conditional distribution and generalized nonparametric regression function using the noise-outsourcing lemma. The proposed…

Generative Flow Networks (GFlowNets; GFNs) are a class of generative models that learn to sample compositional objects proportionally to their a priori unknown value, their reward. We focus on the case where the reward has a specified,…

Generating high-quality random numbers with a Gaussian probability distribution function is an important and resource consuming computational task for many applications in the fields of machine learning and Monte Carlo algorithms. Recently,…

Deep generative models for engineering design often require substantial computational cost, large training datasets, and extensive retraining when design requirements or datasets change, limiting their applicability in real-world…

This paper studies generative flow networks (GFlowNets) to sample objects from the Boltzmann energy distribution via a sequence of actions. In particular, we focus on improving GFlowNet with partial inference: training flow functions with…

Geometric deep learning (GDL) models have demonstrated a great potential for the analysis of non-Euclidian data. They are developed to incorporate the geometric and topological information of non-Euclidian data into the end-to-end deep…

Capturing the structural changes that molecules undergo during chemical reactions in real space and time is a long-standing dream and an essential prerequisite for understanding and ultimately controlling femtochemistry. A key approach to…

Recent advances in machine learning have enabled generative models for both optimization and de novo generation of drug candidates with desired properties. Previous generative models have focused on producing SMILES strings or 2D molecular…

Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…

Conditional distribution is a fundamental quantity for describing the relationship between a response and a predictor. We propose a Wasserstein generative approach to learning a conditional distribution. The proposed approach uses a…

The application of generative models for experimental drug discovery campaigns is severely limited by the difficulty of designing molecules de novo that can be synthesized in practice. Previous works have leveraged Generative Flow Networks…

This paper introduces Bayesian Flow Networks (BFNs), a new class of generative model in which the parameters of a set of independent distributions are modified with Bayesian inference in the light of noisy data samples, then passed as input…

Generating stable molecular conformations typically forces a tradeoff between the physical realism of energy-based relaxation and the sampling efficiency of data-driven generative models. While machine learning force fields (MLFFs) can…

We present a new class of tensor network states that are specifically designed to capture the electron correlation of a molecule of arbitrary structure. In this ansatz, the electronic wave function is represented by a Complete-Graph Tensor…

Although Generative Flow Networks (GFlowNets) are designed to capture multiple modes of a reward function, they often suffer from mode collapse in practice, getting trapped in early-discovered modes and requiring prolonged training to find…

Generative models based on invertible transformations provide a physics-aware route to sample equilibrium configurations directly from the Boltzmann distribution, enabling efficient exploration of complex thermodynamic landscapes. Here, we…