Generative Flow Networks (GFlowNets) have recently emerged as a suitable framework for generating diverse and high-quality molecular structures by learning from rewards treated as unnormalized distributions. Previous works in this framework often restrict exploration by using predefined molecular fragments as building blocks, limiting the chemical space that can be accessed. In this work, we introduce Atomic GFlowNets (A-GFNs), a foundational generative model leveraging individual atoms as building blocks to explore drug-like chemical space more comprehensively. We propose an unsupervised pre-training approach using drug-like molecule datasets, which teaches A-GFNs about inexpensive yet informative molecular descriptors such as drug-likeliness, topological polar surface area, and synthetic accessibility scores. These properties serve as proxy rewards, guiding A-GFNs towards regions of chemical space that exhibit desirable pharmacological properties. We further implement a goal-conditioned finetuning process, which adapts A-GFNs to optimize for specific target properties. In this work, we pretrain A-GFN on a subset of ZINC dataset, and by employing robust evaluation metrics we show the effectiveness of our approach when compared to other relevant baseline methods for a wide range of drug design tasks.

Multi-agent influence diagrams (MAIDs) are probabilistic graphical models which represent strategic interactions between agents. MAIDs are equivalent to extensive form games (EFGs) but have a more compact and informative structure. However, MAIDs cannot, in general, represent settings of incomplete information -- wherein agents have different beliefs about the game being played, and different beliefs about each-other's beliefs. In this paper, we introduce incomplete information MAIDs (II-MAIDs). We define both infinite and finite-depth II-MAIDs and prove an equivalence relation to EFGs with incomplete information and no common prior over types. We prove that II-MAIDs inherit classical equilibria concepts via this equivalence, but note that these solution concepts are often unrealistic in the setting with no common prior because they violate common knowledge of rationality. We define a more realistic solution concept based on recursive best-response. Throughout, we describe an example with a hypothetical AI agent undergoing evaluation to illustrate the applicability of II-MAIDs.

The emergence of Large Language Models (LLMs) has fundamentally transformed natural language processing, making them indispensable across domains ranging from conversational systems to scientific exploration. However, their pre-trained architectures often reveal limitations in specialized contexts, including restricted reasoning capacities, ethical uncertainties, and suboptimal domain-specific performance. These challenges necessitate advanced post-training language models (PoLMs) to address these shortcomings, such as OpenAI-o1/o3 and DeepSeek-R1 (collectively known as Large Reasoning Models, or LRMs). This paper presents the first comprehensive survey of PoLMs, systematically tracing their evolution across five core paradigms: Fine-tuning, which enhances task-specific accuracy; Alignment, which ensures alignment with human preferences; Reasoning, which advances multi-step inference despite challenges in reward design; Efficiency, which optimizes resource utilization amidst increasing complexity; and Integration and Adaptation, which extend capabilities across diverse modalities while addressing coherence issues. Charting progress from ChatGPT's foundational alignment strategies to DeepSeek-R1's innovative reasoning advancements, we illustrate how PoLMs leverage datasets to mitigate biases, deepen reasoning capabilities, and enhance domain adaptability. Our contributions include a pioneering synthesis of PoLM evolution, a structured taxonomy categorizing techniques and datasets, and a strategic agenda emphasizing the role of LRMs in improving reasoning proficiency and domain flexibility. As the first survey of its scope, this work consolidates recent PoLM advancements and establishes a rigorous intellectual framework for future research, fostering the development of LLMs that excel in precision, ethical robustness, and versatility across scientific and societal applications.

Existing benchmarks do not test Large Multimodal Models (LMMs) on their interactive intelligence with human users, which is vital for developing generalpurpose AI assistants. We design InterFeedback, an interactive framework, which can be applied to any LMM and dataset to assess this ability autonomously. On top of this, we introduce InterFeedback-Bench that evaluates interactive intelligence using two representative datasets, MMMU-Pro and MathVerse, to test 10 different open-source LMMs. Additionally, we present InterFeedback-Human, a newly collected dataset of 120 cases designed for manually testing interactive performance in leading models such as OpenAI-o1 and Claude-3.5-Sonnet. Our evaluation results indicate that even the state-of-the-art LMM, OpenAI-o1, struggles to refine its responses based on human feedback, achieving an average score of less than 50%. Our findings point to the need for methods that can enhance LMMs' capabilities to interpret and benefit from feedback. In this paper, we are curious about the question "Can Large Multimodal Models evolve through Interactive Human Feedback?" It is central to developing general-purpose AI assistants with Large Multimodal Models (LMMs). While these models show exceptional performance on tackling multimodal tasks directly, their ability to interact with humans remains largely unknown. We argue that an LMM functioning as the general assistant should possess two capabilities: 1) exceptional problem-solving ability and 2) the ability to improve itself through feedback (e.g., human feedback, execution results).

Deep Reinforcement Learning (RL) has been explored and verified to be effective in solving decision-making tasks in various domains, such as robotics, transportation, recommender systems, etc. It learns from the interaction with environments and updates the policy using the collected experience. However, due to the limited real-world data and unbearable consequences of taking detrimental actions, the learning of RL policy is mainly restricted within the simulators. This practice guarantees safety in learning but introduces an inevitable sim-to-real gap in terms of deployment, thus causing degraded performance and risks in execution. There are attempts to solve the sim-to-real problems from different domains with various techniques, especially in the era with emerging techniques such as large foundations or language models that have cast light on the sim-to-real. This survey paper, to the best of our knowledge, is the first taxonomy that formally frames the sim-to-real techniques from key elements of the Markov Decision Process (State, Action, Transition, and Reward). Based on the framework, we cover comprehensive literature from the classic to the most advanced methods including the sim-to-real techniques empowered by foundation models, and we also discuss the specialties that are worth attention in different domains of sim-to-real problems. Then we summarize the formal evaluation process of sim-to-real performance with accessible code or benchmarks. The challenges and opportunities are also presented to encourage future exploration of this direction. We are actively maintaining a repository to include the most up-to-date sim-to-real research work to help domain researchers.

We perform Bayesian optimization using a Gaussian process perspective on Bayesian Additive Regression Trees (BART). Our BART Kernel (BARK) uses tree agreement to define a posterior over piecewise-constant functions, and we explore the space of tree kernels using a Markov chain Monte Carlo approach. Where BART only samples functions, the resulting BARK model obtains samples of Gaussian processes defining distributions over functions, which allow us to build acquisition functions for Bayesian optimization. Our tree-based approach enables global optimization over the surrogate, even for mixed-feature spaces. Moreover, where many previous tree-based kernels provide uncertainty quantification over function values, our sampling scheme captures uncertainty over the tree structure itself. Our experiments show the strong performance of BARK on both synthetic and applied benchmarks, due to the combination of our fully Bayesian surrogate and the optimization procedure.

Large Language Model~(LLM) based agents have been increasingly popular in solving complex and dynamic tasks, which requires proper evaluation systems to assess their capabilities. Nevertheless, existing benchmarks usually either focus on single-objective tasks or use overly broad assessing metrics, failing to provide a comprehensive inspection of the actual capabilities of LLM-based agents in complicated decision-making tasks. To address these issues, we introduce DSGBench, a more rigorous evaluation platform for strategic decision-making. Firstly, it incorporates six complex strategic games which serve as ideal testbeds due to their long-term and multi-dimensional decision-making demands and flexibility in customizing tasks of various difficulty levels or multiple targets. Secondly, DSGBench employs a fine-grained evaluation scoring system which examines the decision-making capabilities by looking into the performance in five specific dimensions and offering a comprehensive assessment in a well-designed way. Furthermore, DSGBench also incorporates an automated decision-tracking mechanism which enables in-depth analysis of agent behaviour patterns and the changes in their strategies. We demonstrate the advances of DSGBench by applying it to multiple popular LLM-based agents and our results suggest that DSGBench provides valuable insights in choosing LLM-based agents as well as improving their future development. DSGBench is available at https://github.com/DeciBrain-Group/DSGBench.

Deception is a common strategy adapted by autonomous systems in adversarial settings. Existing deception methods primarily focus on increasing opacity or misdirecting agents away from their goal or itinerary. In this work, we propose a deception problem aiming to mislead the robot towards a decoy goal through altering sensor events under a constrained budget of alteration. The environment along with the robot's interaction with it is modeled as a Partially Observable Markov Decision Process (POMDP), and the robot's action selection is governed by a Finite State Controller (FSC). Given a constrained budget for sensor event modifications, the objective is to compute a sensor alteration that maximizes the probability of the robot reaching a decoy goal. We establish the computational hardness of the problem by a reduction from the $0/1$ Knapsack problem and propose a Mixed Integer Linear Programming (MILP) formulation to compute optimal deception strategies. We show the efficacy of our MILP formulation via a sequence of experiments.

We characterize the class of quantum measurements that matches the applications of quantum theory to cognition (and decision making) - quantum-like modeling. Projective measurements describe the canonical measurements of the basic observables of quantum physics. However, the combinations of the basic cognitive effects, such as the question order and response replicability effects, cannot be described by projective measurements. We motivate the use of the special class of quantum measurements, namely {\it sharp repeatable non-projective measurements} - ${\cal SR\bar{P}}. $ This class is practically unused in quantum physics. Thus, physics and cognition explore different parts of quantum measurement theory. Quantum-like modeling isn't automatic borrowing of the quantum formalism. Exploring the class ${\cal SR\bar{P}}$ highlights the role of {\it noncommutativity of the state update maps generated by measurement back action.} Thus, ``non-classicality'' in quantum physics as well as quantum-like modeling for cognition is based on two different types of noncommutativity, of operators (observables) and instruments (state update maps): {\it observable-noncommutativity} vs. {\it state update-noncommutativity}. We speculate that distinguishing quantum-like properties of the cognitive effects are the expressions of the latter, or possibly both.

Latent variable models are powerful tools for learning low-dimensional manifolds from high-dimensional data. However, when dealing with constrained data such as unit-norm vectors or symmetric positive-definite matrices, existing approaches ignore the underlying geometric constraints or fail to provide meaningful metrics in the latent space. To address these limitations, we propose to learn Riemannian latent representations of such geometric data. To do so, we estimate the pullback metric induced by a Wrapped Gaussian Process Latent Variable Model, which explicitly accounts for the data geometry. This enables us to define geometry-aware notions of distance and shortest paths in the latent space, while ensuring that our model only assigns probability mass to the data manifold. This generalizes previous work and allows us to handle complex tasks in various domains, including robot motion synthesis and analysis of brain connectomes.