Understanding the macroscopic characteristics of biological complexes demands precision and specificity in statistical ensemble modeling. One of the primary challenges in this domain lies in sampling from particular subsets of the state-space, driven either by existing structural knowledge or specific areas of interest within the state-space. We propose a method that enables sampling from distributions that rigorously adhere to arbitrary sets of geometric constraints in Euclidean spaces. This is achieved by integrating a constraint projection operator within the well-regarded architecture of Denoising Diffusion Probabilistic Models, a framework founded in generative modeling and probabilistic inference. The significance of this work becomes apparent, for instance, in the context of deep learning-based drug design, where it is imperative to maintain specific molecular profile interactions to realize the desired therapeutic outcomes and guarantee safety.

Injecting discrete logical constraints into neural network learning is one of the main challenges in neuro-symbolic AI. We find that a straight-through-estimator, a method introduced to train binary neural networks, could effectively be applied to incorporate logical constraints into neural network learning. More specifically, we design a systematic way to represent discrete logical constraints as a loss function; minimizing this loss using gradient descent via a straight-through-estimator updates the neural network's weights in the direction that the binarized outputs satisfy the logical constraints. The experimental results show that by leveraging GPUs and batch training, this method scales significantly better than existing neuro-symbolic methods that require heavy symbolic computation for computing gradients. Also, we demonstrate that our method applies to different types of neural networks, such as MLP, CNN, and GNN, making them learn with no or fewer labeled data by learning directly from known constraints.

Large amounts of tabular data remain underutilized due to privacy, data quality, and data sharing limitations. While training a generative model producing synthetic data resembling the original distribution addresses some of these issues, most applications require additional constraints from the generated data. Existing synthetic data approaches are limited as they typically only handle specific constraints, e.g., differential privacy (DP) or increased fairness, and lack an accessible interface for declaring general specifications. In this work, we introduce ProgSyn, the first programmable synthetic tabular data generation algorithm that allows for comprehensive customization over the generated data. To ensure high data quality while adhering to custom specifications, ProgSyn pre-trains a generative model on the original dataset and fine-tunes it on a differentiable loss automatically derived from the provided specifications. These can be programmatically declared using statistical and logical expressions, supporting a wide range of requirements (e.g., DP or fairness, among others). We conduct an extensive experimental evaluation of ProgSyn on a number of constraints, achieving a new state-of-the-art on some, while remaining general. For instance, at the same fairness level we achieve 2.3% higher downstream accuracy than the state-of-the-art in fair synthetic data generation on the Adult dataset. Overall, ProgSyn provides a versatile and accessible framework for generating constrained synthetic tabular data, allowing for specifications that generalize beyond the capabilities of prior work.

We study a class of non-convex and non-smooth problems with \textit{rank} regularization to promote sparsity in optimal solution. We propose to apply the proximal gradient descent method to solve the problem and accelerate the process with a novel support set projection operation on the singular values of the intermediate update. We show that our algorithms are able to achieve a convergence rate of $O(\frac{1}{t^2})$, which is exactly same as Nesterov's optimal convergence rate for first-order methods on smooth and convex problems. Strict sparsity can be expected and the support set of singular values during each update is monotonically shrinking, which to our best knowledge, is novel in momentum-based algorithms.

Low-propulsion vessels can take advantage of powerful ocean currents to navigate towards a destination. Recent results demonstrated that vessels can reach their destination with high probability despite forecast errors. However, these results do not consider the critical aspect of safety of such vessels: because of their low propulsion which is much smaller than the magnitude of currents, they might end up in currents that inevitably push them into unsafe areas such as shallow areas, garbage patches, and shipping lanes. In this work, we first investigate the risk of stranding for free-floating vessels in the Northeast Pacific. We find that at least 5.04% would strand within 90 days. Next, we encode the unsafe sets as hard constraints into Hamilton-Jacobi Multi-Time Reachability (HJ-MTR) to synthesize a feedback policy that is equivalent to re-planning at each time step at low computational cost. While applying this policy closed-loop guarantees safe operation when the currents are known, in realistic situations only imperfect forecasts are available. We demonstrate the safety of our approach in such realistic situations empirically with large-scale simulations of a vessel navigating in high-risk regions in the Northeast Pacific. We find that applying our policy closed-loop with daily re-planning on new forecasts can ensure safety with high probability even under forecast errors that exceed the maximal propulsion. Our method significantly improves safety over the baselines and still achieves a timely arrival of the vessel at the destination.

Robot programming tools ranging from inverse kinematics (IK) to model predictive control (MPC) are most often described as constrained optimization problems. Even though there are currently many commercially-available second-order solvers, robotics literature recently focused on efficient implementations and improvements over these solvers for real-time robotic applications. However, most often, these implementations stay problem-specific and are not easy to access or implement, or do not exploit the geometric aspect of the robotics problems. In this work, we propose to solve these problems using a fast, easy-to-implement first-order method that fully exploits the geometric constraints via Euclidean projections, called Augmented Lagrangian Spectral Projected Gradient Descent (ALSPG). We show that 1. using projections instead of full constraints and gradients improves the performance of the solver and 2. ALSPG stays competitive to the standard second-order methods such as iLQR in the unconstrained case. We showcase these results with IK and motion planning problems on simulated examples and with an MPC problem on a 7-axis manipulator experiment.

Despite rapid advancement in the field of Constrained Natural Language Generation, little time has been spent on exploring the potential of language models which have had their vocabularies lexically, semantically, and/or phonetically constrained. We find that most language models generate compelling text even under significant constraints. We present a simple and universally applicable technique for modifying the output of a language model by compositionally applying filter functions to the language models vocabulary before a unit of text is generated. This approach is plug-and-play and requires no modification to the model. To showcase the value of this technique, we present an easy to use AI writing assistant called Constrained Text Generation Studio (CTGS). CTGS allows users to generate or choose from text with any combination of a wide variety of constraints, such as banning a particular letter, forcing the generated words to have a certain number of syllables, and/or forcing the words to be partial anagrams of another word. We introduce a novel dataset of prose that omits the letter e. We show that our method results in strictly superior performance compared to fine-tuning alone on this dataset. We also present a Huggingface space web-app presenting this technique called Gadsby. The code is available to the public here: https://github.com/Hellisotherpeople/Constrained-Text-Generation-Studio

Generative models have demonstrated impressive results in vision, language, and speech. However, even with massive datasets, they struggle with precision, generating physically invalid or factually incorrect data. This is particularly problematic when the generated data must satisfy constraints, for example, to meet product specifications in engineering design or to adhere to the laws of physics in a natural scene. To improve precision while preserving diversity and fidelity, we propose a novel training mechanism that leverages datasets of constraint-violating data points, which we consider invalid. Our approach minimizes the divergence between the generative distribution and the valid prior while maximizing the divergence with the invalid distribution. We demonstrate how generative models like GANs and DDPMs that we augment to train with invalid data vastly outperform their standard counterparts which solely train on valid data points. For example, our training procedure generates up to 98 % fewer invalid samples on 2D densities, improves connectivity and stability four-fold on a stacking block problem, and improves constraint satisfaction by 15 % on a structural topology optimization benchmark in engineering design. We also analyze how the quality of the invalid data affects the learning procedure and the generalization properties of models. Finally, we demonstrate significant improvements in sample efficiency, showing that a tenfold increase in valid samples leads to a negligible difference in constraint satisfaction, while less than 10 % invalid samples lead to a tenfold improvement. Our proposed mechanism offers a promising solution for improving precision in generative models while preserving diversity and fidelity, particularly in domains where constraint satisfaction is critical and data is limited, such as engineering design, robotics, and medicine.

In recent years, neural systems have demonstrated highly effective learning ability and superior perception intelligence. However, they have been found to lack effective reasoning and cognitive ability. On the other hand, symbolic systems exhibit exceptional cognitive intelligence but suffer from poor learning capabilities when compared to neural systems. Recognizing the advantages and disadvantages of both methodologies, an ideal solution emerges: combining neural systems and symbolic systems to create neural-symbolic learning systems that possess powerful perception and cognition. The purpose of this paper is to survey the advancements in neural-symbolic learning systems from four distinct perspectives: challenges, methods, applications, and future directions. By doing so, this research aims to propel this emerging field forward, offering researchers a comprehensive and holistic overview. This overview will not only highlight the current state-of-the-art but also identify promising avenues for future research.

Prediction models have been widely adopted as the basis for decision-making in domains as diverse as employment, education, lending, and health. Yet, few real world problems readily present themselves as precisely formulated prediction tasks. In particular, there are often many reasonable target variable options. Prior work has argued that this is an important and sometimes underappreciated choice, and has also shown that target choice can have a significant impact on the fairness of the resulting model. However, the existing literature does not offer a formal framework for characterizing the extent to which target choice matters in a particular task. Our work fills this gap by drawing connections between the problem of target choice and recent work on predictive multiplicity. Specifically, we introduce a conceptual and computational framework for assessing how the choice of target affects individuals' outcomes and selection rate disparities across groups. We call this multi-target multiplicity. Along the way, we refine the study of single-target multiplicity by introducing notions of multiplicity that respect resource constraints -- a feature of many real-world tasks that is not captured by existing notions of predictive multiplicity. We apply our methods on a healthcare dataset, and show that the level of multiplicity that stems from target variable choice can be greater than that stemming from nearly-optimal models of a single target.