In the field of behavior-related brain computation, it is necessary to meaningfully align raw neural population activities against the drastic shift between them. However, the alignment is non-trivial since most neural population activities are in a multivariate time-series manner. An instrumental framework within neuroscience research posits that trial-based neural population activities rely on low-dimensional latent dynamics. Focusing on such latent dynamics greatly facilitates the alignment procedure. Despite the considerable progress we have reached, existing methods usually ignore the intrinsic spatio-temporal structures within latent dynamics. Thus, those solutions lead to poor quality in dynamics structures and overall performance after alignment. To tackle this problem, we propose a method leveraging the expressiveness of diffusion model to relieve such issues. Specifically, the latent dynamics structures of the source domain are first extracted by the diffusion model. Then, such structures are well-recovered through a maximum likelihood alignment procedure on the target domain. We first demonstrate the effectiveness of our proposed method on a synthetic dataset. Then, when applied to neural recordings from primate motor cortex, under both cross-day and inter-subject settings, our method consistently manifests its capability of preserving the spatio-temporal structure of latent dynamics and outperforms existing approaches in alignment quality.

In spite of the large literature on reinforcement learning (RL) algorithms for partially observable Markov decision processes (POMDPs), a complete theoretical understanding is still lacking. In a partially observable setting, the history of data available to the agent increases over time so most practical algorithms either truncate the history to a finite window or compress it using a recurrent neural network leading to an agent state that is non-Markovian. In this paper, it is shown that in spite of the lack of the Markov property, recurrent Q-learning (RQL) converges in the tabular setting. Moreover, it is shown that the quality of the converged limit depends on the quality of the representation which is quantified in terms of what is known as an approximate information state (AIS). Based on this characterization of the approximation error, a variant of RQL with AIS losses is presented. This variant performs better than a strong baseline for RQL that does not use AIS losses. It is demonstrated that there is a strong correlation between the performance of RQL over time and the loss associated with the AIS representation.

Combinatorial optimization problems require an exhaustive search to find the optimal solution. A convenient approach to solving combinatorial optimization tasks in the form of Mixed Integer Linear Programs is Branch-and-Bound. Branch-and-Bound solver splits a task into two parts dividing the domain of an integer variable, then it solves them recursively, producing a tree of nested sub-tasks. The efficiency of the solver depends on the branchning heuristic used to select a variable for splitting. In the present work, we propose a reinforcement learning method that can efficiently learn the branching heuristic. We view the variable selection task as a tree Markov Decision Process, prove that the Bellman operator adapted for the tree Markov Decision Process is contracting in mean, and propose a modified learning objective for the reinforcement learning agent. Our agent requires less training data and produces smaller trees compared to previous reinforcement learning methods.

Real-world optimisation problems often feature complex combinations of (1) diverse constraints, (2) discrete and mixed spaces, and are (3) highly parallelisable. (4) There are also cases where the objective function cannot be queried if unknown constraints are not satisfied, e.g. in drug discovery, safety on animal experiments (unknown constraints) must be established before human clinical trials (querying objective function) may proceed. However, most existing works target each of the above three problems in isolation and do not consider (4) unknown constraints with query rejection. For problems with diverse constraints and/or unconventional input spaces, it is difficult to apply these techniques as they are often mutually incompatible. We propose cSOBER, a domain-agnostic prudent parallel active sampler for Bayesian optimisation, based on SOBER of Adachi et al. (2023). We consider infeasibility under unknown constraints as a type of integration error that we can estimate. We propose a theoretically-driven approach that propagates such error as a tolerance in the quadrature precision that automatically balances exploitation and exploration with the expected rejection rate. Moreover, our method flexibly accommodates diverse constraints and/or discrete and mixed spaces via adaptive tolerance, including conventional zero-risk cases. We show that cSOBER outperforms competitive baselines on diverse real-world blackbox-constrained problems, including safety-constrained drug discovery, and human-relationship-aware team optimisation over graph-structured space.

Dynamic task assignment involves assigning arriving tasks to a limited number of resources in order to minimize the overall cost of the assignments. To achieve optimal task assignment, it is necessary to model the assignment problem first. While there exist separate formalisms, specifically Markov Decision Processes and (Colored) Petri Nets, to model, execute, and solve different aspects of the problem, there is no integrated modeling technique. To address this gap, this paper proposes Action-Evolution Petri Nets (A-E PN) as a framework for modeling and solving dynamic task assignment problems. A-E PN provides a unified modeling technique that can represent all elements of dynamic task assignment problems. Moreover, A-E PN models are executable, which means they can be used to learn close-to-optimal assignment policies through Reinforcement Learning (RL) without additional modeling effort. To evaluate the framework, we define a taxonomy of archetypical assignment problems. We show for three cases that A-E PN can be used to learn close-to-optimal assignment policies. Our results suggest that A-E PN can be used to model and solve a broad range of dynamic task assignment problems.

Word sense disambiguation (WSD), which aims to determine an appropriate sense for a target word given its context, is crucial for natural language understanding. Existing supervised methods treat WSD as a classification task and have achieved remarkable performance. However, they ignore uncertainty estimation (UE) in the real-world setting, where the data is always noisy and out of distribution. This paper extensively studies UE on the benchmark designed for WSD. Specifically, we first compare four uncertainty scores for a state-of-the-art WSD model and verify that the conventional predictive probabilities obtained at the end of the model are inadequate to quantify uncertainty. Then, we examine the capability of capturing data and model uncertainties by the model with the selected UE score on well-designed test scenarios and discover that the model reflects data uncertainty satisfactorily but underestimates model uncertainty. Furthermore, we explore numerous lexical properties that intrinsically affect data uncertainty and provide a detailed analysis of four critical aspects: the syntactic category, morphology, sense granularity, and semantic relations. The code is available at https://github.com/RyanLiut/WSD-UE.

We study grammar induction with mildly context-sensitive grammars for unsupervised discontinuous parsing. Using the probabilistic linear context-free rewriting system (LCFRS) formalism, our approach fixes the rule structure in advance and focuses on parameter learning with maximum likelihood. To reduce the computational complexity of both parsing and parameter estimation, we restrict the grammar formalism to LCFRS-2 (i.e., binary LCFRS with fan-out two) and further discard rules that require O(n^6) time to parse, reducing inference to O(n^5). We find that using a large number of nonterminals is beneficial and thus make use of tensor decomposition-based rank-space dynamic programming with an embedding-based parameterization of rule probabilities to scale up the number of nonterminals. Experiments on German and Dutch show that our approach is able to induce linguistically meaningful trees with continuous and discontinuous structures

Deep reinforcement learning (DRL) requires the collection of interventional data, which is sometimes expensive and even unethical in the real world, such as in the autonomous driving and the medical field. Offline reinforcement learning promises to alleviate this issue by exploiting the vast amount of observational data available in the real world. However, observational data may mislead the learning agent to undesirable outcomes if the behavior policy that generates the data depends on unobserved random variables (i.e., confounders). In this paper, we propose two deconfounding methods in DRL to address this problem. The methods first calculate the importance degree of different samples based on the causal inference technique, and then adjust the impact of different samples on the loss function by reweighting or resampling the offline dataset to ensure its unbiasedness. These deconfounding methods can be flexibly combined with existing model-free DRL algorithms such as soft actor-critic and deep Q-learning, provided that a weak condition can be satisfied by the loss functions of these algorithms. We prove the effectiveness of our deconfounding methods and validate them experimentally.

Reinforcement learning (RL) studies the problem of sequential decision making in an unknown environment by carefully balancing between exploration and exploitation (Sutton and Barto 2018). In the classical setting, it describes how an agent takes actions to maximize expected cumulative rewards in an environment typically modeled by a Markov decision process (MDP, Puterman (2014)). However, optimizing the expected cumulative rewards alone is often not sufficient in many practical applications such as finance, healthcare and robotics. Hence, it may be necessary to take into account of the risk preferences of the agent in the dynamic decision process. Indeed, a rich body of literature has studied risk-sensitive (and safe) RL, incorporating risk measures such as the entropic risk measure and conditional value-at-risk (CVaR) in the decision criterion, see, e.g., Shen et al. (2014), Garcıa and Fernández (2015), Tamar et al. (2016), Chow et al. (2017), Prashanth L and Fu (2018), Fei et al. (2020) and the references therein. In this paper we study risk-sensitive RL for tabular MDPs with unknown transition probabilities in the finite-horizon, episodic setting, where an agent interacts with the MDP in episodes of a fixed length with finite state and action spaces. To incorporate risk sensitivity, we consider a broad and important class of risk measures known as Optimized Certainty Equivalent (OCE, (Ben-Tal and Teboulle 1986, 2007)). The OCE is a (nonlinear) risk function which assigns a random variable X to a real value, and it depends on a concave utility function, see Equation (1) for the definition.

Advances in deep learning have greatly improved structure prediction of molecules. However, many macroscopic observations that are important for real-world applications are not functions of a single molecular structure, but rather determined from the equilibrium distribution of structures. Traditional methods for obtaining these distributions, such as molecular dynamics simulation, are computationally expensive and often intractable. In this paper, we introduce a novel deep learning framework, called Distributional Graphormer (DiG), in an attempt to predict the equilibrium distribution of molecular systems. Inspired by the annealing process in thermodynamics, DiG employs deep neural networks to transform a simple distribution towards the equilibrium distribution, conditioned on a descriptor of a molecular system, such as a chemical graph or a protein sequence. This framework enables efficient generation of diverse conformations and provides estimations of state densities. We demonstrate the performance of DiG on several molecular tasks, including protein conformation sampling, ligand structure sampling, catalyst-adsorbate sampling, and property-guided structure generation. DiG presents a significant advancement in methodology for statistically understanding molecular systems, opening up new research opportunities in molecular science.