Rectified flow and reflow procedures have significantly advanced fast generation by progressively straightening ordinary differential equation (ODE) flows. They operate under the assumption that image and noise pairs, known as couplings, can be approximated by straight trajectories with constant velocity. However, we observe that modeling with constant velocity and using reflow procedures have limitations in accurately learning straight trajectories between pairs, resulting in suboptimal performance in few-step generation. To address these limitations, we introduce Constant Acceleration Flow (CAF), a novel framework based on a simple constant acceleration equation. CAF introduces acceleration as an additional learnable variable, allowing for more expressive and accurate estimation of the ODE flow. Moreover, we propose two techniques to further improve estimation accuracy: initial velocity conditioning for the acceleration model and a reflow process for the initial velocity. Our comprehensive studies on toy datasets, CIFAR-10, and ImageNet 64 64 demonstrate that CAF outperforms state-of-the-art baselines for one-step generation. We also show that CAF dramatically improves few-step coupling preservation and inversion over Rectified flow. Code is available at https://github.com/mlvlab/CAF.

In this study, we introduce a unified neural network architecture, the Deep Equilibrium Density Functional Theory Hamiltonian (DEQH) model, which incorporates Deep Equilibrium Models (DEQs) for predicting Density Functional Theory (DFT) Hamiltonians. The DEQH model inherently captures the self-consistency nature of Hamiltonian, a critical aspect often overlooked by traditional machine learning approaches for Hamiltonian prediction. By employing DEQ within our model architecture, we circumvent the need for DFT calculations during the training phase to introduce the Hamiltonian's self-consistency, thus addressing computational bottlenecks associated with large or complex systems. We propose a versatile framework that combines DEQ with off-the-shelf machine learning models for predicting Hamiltonians. When benchmarked on the MD17 and QH9 datasets, DEQHNet, an instantiation of the DEQH framework, has demonstrated a significant improvement in prediction accuracy. Beyond a predictor, the DEQH model is a Hamiltonian solver, in the sense that it uses the fixed-point solving capability of the deep equilibrium model to iteratively solve for the Hamiltonian.

We study the relationship between the frequency of a function and the speed at which a neural network learns it. We build on recent results that show that the dynamics of overparameterized neural networks trained with gradient descent can be well approximated by a linear system. When normalized training data is uniformly distributed on a hypersphere, the eigenfunctions of this linear system are spherical harmonic functions. We derive the corresponding eigenvalues for each frequency after introducing a bias term in the model. This bias term had been omitted from the linear network model without significantly affecting previous theoretical results. However, we show theoretically and experimentally that a shallow neural network without bias cannot represent or learn simple, low frequency functions with odd frequencies. Our results lead to specific predictions of the time it will take a network to learn functions of varying frequency. These predictions match the empirical behavior of both shallow and deep networks.

Deep reinforcement learning (RL) is a powerful approach to complex decision making. However, one issue that limits its practical application is its brittleness, sometimes failing to train in the presence of small changes in the environment. Motivated by the success of zero-shot transfer--where pre-trained models perform well on related tasks--we consider the problem of selecting a good set of training tasks to maximize generalization performance across a range of tasks. Given the high cost of training, it is critical to select training tasks strategically, but not well understood how to do so. We hence introduce Model-Based Transfer Learning (MBTL), which layers on top of existing RL methods to effectively solve contextual RL problems. MBTL models the generalization performance in two parts: 1) the performance set point, modeled using Gaussian processes, and 2) performance loss (generalization gap), modeled as a linear function of contextual similarity. MBTL combines these two pieces of information within a Bayesian optimization (BO) framework to strategically select training tasks. We show theoretically that the method exhibits sublinear regret in the number of training tasks and discuss conditions to further tighten regret bounds.

Bayesian optimization is a methodology to optimize black-box functions. Traditionally, it focuses on the setting where you can arbitrarily query the search space. However, many real-life problems do not offer this flexibility; in particular, the search space of the next query may depend on previous ones. Example challenges arise in the physical sciences in the form of local movement constraints, required monotonicity in certain variables, and transitions influencing the accuracy of measurements.

Text-based interactive recommendation provides richer user feedback and has demonstrated advantages over traditional interactive recommender systems. However, recommendations can easily violate preferences of users from their past natural-language feedback, since the recommender needs to explore new items for further improvement. To alleviate this issue, we propose a novel constraintaugmented reinforcement learning (RL) framework to efficiently incorporate user preferences over time. Specifically, we leverage a discriminator to detect recommendations violating user historical preference, which is incorporated into the standard RL objective of maximizing expected cumulative future rewards. Our proposed framework is general and is further extended to the task of constrained text generation. Empirical results show that the proposed method yields consistent improvement relative to standard RL methods.

Ontologies are useful for automatic machine processing of domain knowledge as they represent it in a structured format. Yet, constructing ontologies requires substantial manual effort. To automate part of this process, large language models (LLMs) have been applied to solve various subtasks of ontology learning. However, this partial ontology learning does not capture the interactions between subtasks. We address this gap by introducing OLLM, a general and scalable method for building the taxonomic backbone of an ontology from scratch.

Uncertain perturbations in dynamical systems often arise from diverse resources, represented by latent components. The predictions for these components, typically generated by "black-box" machine learning tools, are prone to inaccuracies.

Bilevel optimization deals with nested problems in which a leader takes the first decision to minimize their objective function while accounting for a follower's best-response reaction. Constrained bilevel problems with integer variables are particularly notorious for their hardness. While exact solvers have been proposed for mixed-integer linear bilevel optimization, they tend to scale poorly with problem size and are hard to generalize to the non-linear case. On the other hand, problemspecific algorithms (exact and heuristic) are limited in scope.

This paper addresses the problem of time series forecasting for non-stationary signals and multiple future steps prediction. To handle this challenging task, we introduce DILATE (DIstortion Loss including shApe and TimE), a new objective function for training deep neural networks. DILATE aims at accurately predicting sudden changes, and explicitly incorporates two terms supporting precise shape and temporal change detection. We introduce a differentiable loss function suitable for training deep neural nets, and provide a custom back-prop implementation for speeding up optimization. We also introduce a variant of DILATE, which provides a smooth generalization of temporally-constrained Dynamic Time Warping (DTW). Experiments carried out on various non-stationary datasets reveal the very good behaviour of DILATE compared to models trained with the standard Mean Squared Error (MSE) loss function, and also to DTW and variants. DILATE is also agnostic to the choice of the model, and we highlight its benefit for training fully connected networks as well as specialized recurrent architectures, showing its capacity to improve over state-of-the-art trajectory forecasting approaches.