Inverse protein folding -- the task of predicting a protein sequence from its backbone atom coordinates -- has surfaced as an important problem in the "top down", de novo design of proteins. Contemporary approaches have cast this problem as a conditional generative modelling problem, where a large generative model over protein sequences is conditioned on the backbone. While these generative models very rapidly produce promising sequences, independent draws from generative models may fail to produce sequences that reliably fold to the correct backbone. Furthermore, it is challenging to adapt pure generative approaches to other settings, e.g., when constraints exist. In this paper, we cast the problem of improving generated inverse folds as an optimization problem that we solve using recent advances in "deep" or "latent space" Bayesian optimization. Our approach consistently produces protein sequences with greatly reduced structural error to the target backbone structure as measured by TM score and RMSD while using fewer computational resources. Additionally, we demonstrate other advantages of an optimization-based approach to the problem, such as the ability to handle constraints.

Task allocation can enable effective coordination of multi-robot teams to accomplish tasks that are intractable for individual robots. However, existing approaches to task allocation often assume that task requirements or reward functions are known and explicitly specified by the user. In this work, we consider the challenge of forming effective coalitions for a given heterogeneous multi-robot team when task reward functions are unknown. To this end, we first formulate a new class of problems, dubbed COncurrent Constrained Online optimization of Allocation (COCOA). The COCOA problem requires online optimization of coalitions such that the unknown rewards of all the tasks are simultaneously maximized using a given multi-robot team with constrained resources. To address the COCOA problem, we introduce an online optimization algorithm, named Concurrent Multi-Task Adaptive Bandits (CMTAB), that leverages and builds upon continuum-armed bandit algorithms. Experiments involving detailed numerical simulations and a simulated emergency response task reveal that CMTAB can effectively trade-off exploration and exploitation to simultaneously and efficiently optimize the unknown task rewards while respecting the team's resource constraints.

Since acquiring perfect supervision is usually difficult, real-world machine learning tasks often confront inaccurate, incomplete, or inexact supervision, collectively referred to as weak supervision. In this work, we present WSAUC, a unified framework for weakly supervised AUC optimization problems, which covers noisy label learning, positive-unlabeled learning, multi-instance learning, and semi-supervised learning scenarios. Within the WSAUC framework, we first frame the AUC optimization problems in various weakly supervised scenarios as a common formulation of minimizing the AUC risk on contaminated sets, and demonstrate that the empirical risk minimization problems are consistent with the true AUC. Then, we introduce a new type of partial AUC, specifically, the reversed partial AUC (rpAUC), which serves as a robust training objective for AUC maximization in the presence of contaminated labels. WSAUC offers a universal solution for AUC optimization in various weakly supervised scenarios by maximizing the empirical rpAUC. Theoretical and experimental results under multiple settings support the effectiveness of WSAUC on a range of weakly supervised AUC optimization tasks.

The problem of constrained reinforcement learning (CRL) holds significant importance as it provides a framework for addressing critical safety satisfaction concerns in the field of reinforcement learning (RL). However, with the introduction of constraint satisfaction, the current CRL methods necessitate the utilization of second-order optimization or primal-dual frameworks with additional Lagrangian multipliers, resulting in increased complexity and inefficiency during implementation. To address these issues, we propose a novel first-order feasible method named Constrained Proximal Policy Optimization (CPPO). By treating the CRL problem as a probabilistic inference problem, our approach integrates the Expectation-Maximization framework to solve it through two steps: 1) calculating the optimal policy distribution within the feasible region (E-step), and 2) conducting a first-order update to adjust the current policy towards the optimal policy obtained in the E-step (M-step). We establish the relationship between the probability ratios and KL divergence to convert the E-step into a convex optimization problem. Furthermore, we develop an iterative heuristic algorithm from a geometric perspective to solve this problem. Additionally, we introduce a conservative update mechanism to overcome the constraint violation issue that occurs in the existing feasible region method. Empirical evaluations conducted in complex and uncertain environments validate the effectiveness of our proposed method, as it performs at least as well as other baselines.

Software built on top of machine learning algorithms is becoming increasingly prevalent in a variety of fields, including college admissions, healthcare, insurance, and justice. The effectiveness and efficiency of these systems heavily depend on the quality of the training datasets. Biased datasets can lead to unfair and potentially harmful outcomes, particularly in such critical decision-making systems where the allocation of resources may be affected. This can exacerbate discrimination against certain groups and cause significant social disruption. To mitigate such unfairness, a series of bias-mitigating methods are proposed. Generally, these studies improve the fairness of the trained models to a certain degree but with the expense of sacrificing the model performance. In this paper, we propose FITNESS, a bias mitigation approach via de-correlating the causal effects between sensitive features (e.g., the sex) and the label. Our key idea is that by de-correlating such effects from a causality perspective, the model would avoid making predictions based on sensitive features and thus fairness could be improved. Furthermore, FITNESS leverages multi-objective optimization to achieve a better performance-fairness trade-off. To evaluate the effectiveness, we compare FITNESS with 7 state-of-the-art methods in 8 benchmark tasks by multiple metrics. Results show that FITNESS can outperform the state-of-the-art methods on bias mitigation while preserve the model's performance: it improved the model's fairness under all the scenarios while decreased the model's performance under only 26.67% of the scenarios. Additionally, FITNESS surpasses the Fairea Baseline in 96.72% cases, outperforming all methods we compared.

We define the supermodular rank of a function on a lattice. This is the smallest number of terms needed to decompose it into a sum of supermodular functions. The supermodular summands are defined with respect to different partial orders. We characterize the maximum possible value of the supermodular rank and describe the functions with fixed supermodular rank. We analogously define the submodular rank. We use submodular decompositions to optimize set functions. Given a bound on the submodular rank of a set function, we formulate an algorithm that splits an optimization problem into submodular subproblems. We show that this method improves the approximation ratio guarantees of several algorithms for monotone set function maximization and ratio of set functions minimization, at a computation overhead that depends on the submodular rank.

Ke Wan, Zuo Zhang and Zhiquan Chen are with the Department of Automation, Tsinghua University, Beijing 100084, P.R.China. ABSTRACT Dynamic traffic assignment and vehicle route guidance have been important problems in ITS for some time. This paper proposes a new model for VRGS, which takes into consideration of the information propagation, user selection and information reaction. Parameter p is then defined as the updating weight for computing cost of traffic based on a distributive learning scheme. Comparison to static traffic assignment, DTA and feasible strategies are given, and future work is also stated.

The subgradient method is one of the most fundamental algorithmic schemes for nonsmooth optimization. The existing complexity and convergence results for this algorithm are mainly derived for Lipschitz continuous objective functions. In this work, we first extend the typical complexity results for the subgradient method to convex and weakly convex minimization without assuming Lipschitz continuity. Specifically, we establish $\mathcal{O}(1/\sqrt{T})$ bound in terms of the suboptimality gap ``$f(x) - f^*$'' for convex case and $\mathcal{O}(1/{T}^{1/4})$ bound in terms of the gradient of the Moreau envelope function for weakly convex case. Furthermore, we provide convergence results for non-Lipschitz convex and weakly convex objective functions using proper diminishing rules on the step sizes. In particular, when $f$ is convex, we show $\mathcal{O}(\log(k)/\sqrt{k})$ rate of convergence in terms of the suboptimality gap. With an additional quadratic growth condition, the rate is improved to $\mathcal{O}(1/k)$ in terms of the squared distance to the optimal solution set. When $f$ is weakly convex, asymptotic convergence is derived. The central idea is that the dynamics of properly chosen step sizes rule fully controls the movement of the subgradient method, which leads to boundedness of the iterates, and then a trajectory-based analysis can be conducted to establish the desired results. To further illustrate the wide applicability of our framework, we extend the complexity results to the truncated subgradient, the stochastic subgradient, the incremental subgradient, and the proximal subgradient methods for non-Lipschitz functions.

Deploying Deep Neural Networks (DNNs) on tiny devices is a common trend to process the increasing amount of sensor data being generated. Multi-objective optimization approaches can be used to compress DNNs by applying network pruning and weight quantization to minimize the memory footprint (RAM), the number of parameters (ROM) and the number of floating point operations (FLOPs) while maintaining the predictive accuracy. In this paper, we show that existing multi-objective Bayesian optimization (MOBOpt) approaches can fall short in finding optimal candidates on the Pareto front and propose a novel solver based on an ensemble of competing parametric policies trained using an Augmented Random Search Reinforcement Learning (RL) agent. Our methodology aims at finding feasible tradeoffs between a DNN's predictive accuracy, memory consumption on a given target system, and computational complexity. Our experiments show that we outperform existing MOBOpt approaches consistently on different data sets and architectures such as ResNet-18 and MobileNetV3.

We propose a new formulation for the multi-robot task planning and allocation problem that incorporates (a) precedence relationships between tasks; (b) coordination for tasks allowing multiple robots to achieve increased efficiency; and (c) cooperation through the formation of robot coalitions for tasks that cannot be performed by individual robots alone. In our formulation, the tasks and the relationships between the tasks are specified by a task graph. We define a set of reward functions over the task graph's nodes and edges. These functions model the effect of robot coalition size on the task performance, and incorporate the influence of one task's performance on a dependent task. Solving this problem optimally is NP-hard. However, using the task graph formulation allows us to leverage min-cost network flow approaches to obtain approximate solutions efficiently. Additionally, we explore a mixed integer programming approach, which gives optimal solutions for small instances of the problem but is computationally expensive. We also develop a greedy heuristic algorithm as a baseline. Our modeling and solution approaches result in task plans that leverage task precedence relationships and robot coordination and cooperation to achieve high mission performance, even in large missions with many agents.