Related papers: Pessimistic Backward Policy for GFlowNets

Gating mechanisms have emerged as an effective strategy integrated into model designs beyond recurrent neural networks for addressing long-range dependency problems. In a broad understanding, it provides adaptive control over the…

We present the Graph Forward-Forward (GFF) algorithm, an extension of the Forward-Forward procedure to graphs, able to handle features distributed over a graph's nodes. This allows training graph neural networks with forward passes only,…

There are many frameworks for deep generative modeling, each often presented with their own specific training algorithms and inference methods. Here, we demonstrate the connections between existing deep generative models and the recently…

In generative modeling, we often wish to produce samples that maximize a user-specified reward such as aesthetic quality or alignment with human preferences, a problem known as \textit{guidance}. Despite their widespread use, existing…

Conventional diffusion models typically relies on a fixed forward process, which implicitly defines complex marginal distributions over latent variables. This can often complicate the reverse process' task in learning generative…

The FlowNet demonstrated that optical flow estimation can be cast as a learning problem. However, the state of the art with regard to the quality of the flow has still been defined by traditional methods. Particularly on small displacements…

Offline reinforcement learning often relies on behavior regularization that enforces policies to remain close to the dataset distribution. However, such approaches fail to distinguish between high-value and low-value actions in their…

In recent years, there have been a surge in applications of neural networks (NNs) in physical sciences. Although various algorithmic advances have been proposed, there are, thus far, limited number of studies that assess the…

In many real-world problems, there is a limited set of training data, but an abundance of unlabeled data. We propose a new method, Generative Posterior Networks (GPNs), that uses unlabeled data to estimate epistemic uncertainty in…

Single-step retrosynthesis aims to predict a set of reactions that lead to the creation of a target molecule, which is a crucial task in molecular discovery. Although a target molecule can often be synthesized with multiple different…

Phase-field models have been widely used to investigate the phase transformation phenomena. However, it is difficult to solve the problems numerically due to their strong nonlinearities and higher-order terms. This work is devoted to…

Generative policies based on expressive model classes, such as diffusion and flow matching, are well-suited to complex control problems with highly multimodal action distributions. Their expressivity, however, comes at a significant…

We analyze numerically the training dynamics of deep neural networks (DNN) by using methods developed in statistical physics of glassy systems. The two main issues we address are (1) the complexity of the loss landscape and of the dynamics…

Foundational language models show a remarkable ability to learn new concepts during inference via context data. However, similar work for images lag behind. To address this challenge, we introduce FLoWN, a flow matching model that learns to…

This work presents a novel resolution-invariant model order reduction strategy for multifidelity applications. We base our architecture on a novel neural network layer developed in this work, the graph feedforward network, which extends the…

Recent research into solving vehicle routing problems (VRPs) has gained significant traction, particularly through the application of deep (reinforcement) learning for end-to-end solution construction. However, many current…

Phylogenetics is a branch of computational biology that studies the evolutionary relationships among biological entities. Its long history and numerous applications notwithstanding, inference of phylogenetic trees from sequence data remains…

Normalizing Flows (NFs) are a class of generative models distinguished by a mathematically invertible architecture, where the forward pass transforms data into a latent space for density estimation, and the reverse pass generates new…

Graph-based Neural Networks (GNNs) are recent models created for learning representations of nodes (and graphs), which have achieved promising results when detecting patterns that occur in large-scale data relating different entities. Among…

Recently, graph-based models designed for downstream tasks have significantly advanced research on graph neural networks (GNNs). GNN baselines based on neural message-passing mechanisms such as GCN and GAT perform worse as the network…