Efficient Symmetry-Aware Materials Generation via Hierarchical Generative Flow Networks

Discovering new solid-state materials requires rapidly exploring the vast space of crystal structures and locating stable regions. Generating stable materials with desired properties and compositions is extremely difficult as we search for very small isolated pockets in the exponentially many possibilities, considering elements from the periodic table and their 3D arrangements in crystal lattices. Materials discovery necessitates both optimized solution structures and diversity in the generated material structures. Existing methods struggle to explore large material spaces and generate diverse samples with desired properties and requirements. We propose the Symmetry-aware Hierarchical Architecture for Flow-based Traversal (SHAFT), a novel generative model employing a hierarchical exploration strategy to efficiently exploit the symmetry of the materials space to generate crystal structures given desired properties. In particular, our model decomposes the exponentially large materials space into a hierarchy of subspaces consisting of symmetric space groups, lattice parameters, and atoms. We demonstrate that SHAFT significantly outperforms state-of-the-art iterative generative methods, such as Generative Flow Networks (GFlowNets) and Crystal Diffusion Variational AutoEncoders (CDVAE), in crystal structure generation tasks, achieving higher validity, diversity, and stability of generated structures optimized for target properties and requirements.

Generating Realistic Tabular Data with Large Language Models

While most generative models show achievements in image data generation, few are developed for tabular data generation. Recently, due to success of large language models (LLM) in diverse tasks, they have also been used for tabular data generation. However, these methods do not capture the correct correlation between the features and the target variable, hindering their applications in downstream predictive tasks. To address this problem, we propose a LLM-based method with three important improvements to correctly capture the ground-truth feature-class correlation in the real data. First, we propose a novel permutation strategy for the input data in the fine-tuning phase. Second, we propose a feature-conditional sampling approach to generate synthetic samples. Finally, we generate the labels by constructing prompts based on the generated samples to query our fine-tuned LLM. Our extensive experiments show that our method significantly outperforms 10 SOTA baselines on 20 datasets in downstream tasks. It also produces highly realistic synthetic samples in terms of quality and diversity. More importantly, classifiers trained with our synthetic data can even compete with classifiers trained with the original data on half of the benchmark datasets, which is a significant achievement in tabular data generation.

Stable Hadamard Memory: Revitalizing Memory-Augmented Agents for Reinforcement Learning

Effective decision-making in partially observable environments demands robust memory management. Despite their success in supervised learning, current deep-learning memory models struggle in reinforcement learning environments that are partially observable and long-term. They fail to efficiently capture relevant past information, adapt flexibly to changing observations, and maintain stable updates over long episodes. We theoretically analyze the limitations of existing memory models within a unified framework and introduce the Stable Hadamard Memory, a novel memory model for reinforcement learning agents. Our model dynamically adjusts memory by erasing no longer needed experiences and reinforcing crucial ones computationally efficiently. To this end, we leverage the Hadamard product for calibrating and updating memory, specifically designed to enhance memory capacity while mitigating numerical and learning challenges. Our approach significantly outperforms state-of-the-art memory-based methods on challenging partially observable benchmarks, such as meta-reinforcement learning, long-horizon credit assignment, and POPGym, demonstrating superior performance in handling long-term and evolving contexts.

Large Language Models Prompting With Episodic Memory

Prompt optimization is essential for enhancing the performance of Large Language Models (LLMs) in a range of Natural Language Processing (NLP) tasks, particularly in scenarios of few-shot learning where training examples are incorporated directly into the prompt. Despite the growing interest in optimizing prompts with few-shot examples, existing methods for prompt optimization are often resource-intensive or perform inadequately. In this work, we propose PrOmpting with Episodic Memory (POEM), a novel prompt optimization technique that is simple, efficient, and demonstrates strong generalization capabilities. We approach prompt optimization as a Reinforcement Learning (RL) challenge, using episodic memory to archive combinations of input data, permutations of few-shot examples, and the rewards observed during training. In the testing phase, we optimize the sequence of examples for each test query by selecting the sequence that yields the highest total rewards from the top-k most similar training examples in the episodic memory. Our results show that POEM outperforms recent techniques like TEMPERA and RLPrompt by over 5.3% in various text classification tasks. Furthermore, our approach adapts well to broader language understanding tasks, consistently outperforming conventional heuristic methods for ordering examples.

Variable-Agnostic Causal Exploration for Reinforcement Learning

Modern reinforcement learning (RL) struggles to capture real-world cause-and-effect dynamics, leading to inefficient exploration due to extensive trial-and-error actions. While recent efforts to improve agent exploration have leveraged causal discovery, they often make unrealistic assumptions of causal variables in the environments. In this paper, we introduce a novel framework, Variable-Agnostic Causal Exploration for Reinforcement Learning (VACERL), incorporating causal relationships to drive exploration in RL without specifying environmental causal variables. Our approach automatically identifies crucial observation-action steps associated with key variables using attention mechanisms. Subsequently, it constructs the causal graph connecting these steps, which guides the agent towards observation-action pairs with greater causal influence on task completion. This can be leveraged to generate intrinsic rewards or establish a hierarchy of subgoals to enhance exploration efficiency. Experimental results showcase a significant improvement in agent performance in grid-world, 2d games and robotic domains, particularly in scenarios with sparse rewards and noisy actions, such as the notorious Noisy-TV environments.

Composite Concept Extraction through Backdooring

Learning composite concepts, such as \textquotedbl red car\textquotedbl , from individual examples -- like a white car representing the concept of \textquotedbl car\textquotedbl{} and a red strawberry representing the concept of \textquotedbl red\textquotedbl -- is inherently challenging. This paper introduces a novel method called Composite Concept Extractor (CoCE), which leverages techniques from traditional backdoor attacks to learn these composite concepts in a zero-shot setting, requiring only examples of individual concepts. By repurposing the trigger-based model backdooring mechanism, we create a strategic distortion in the manifold of the target object (e.g., \textquotedbl car\textquotedbl ) induced by example objects with the target property (e.g., \textquotedbl red\textquotedbl ) from objects \textquotedbl red strawberry\textquotedbl , ensuring the distortion selectively affects the target objects with the target property. Contrastive learning is then employed to further refine this distortion, and a method is formulated for detecting objects that are influenced by the distortion. Extensive experiments with in-depth analysis across different datasets demonstrate the utility and applicability of our proposed approach.

Multi-Reference Preference Optimization for Large Language Models

How can Large Language Models (LLMs) be aligned with human intentions and values? A typical solution is to gather human preference on model outputs and finetune the LLMs accordingly while ensuring that updates do not deviate too far from a reference model. Recent approaches, such as direct preference optimization (DPO), have eliminated the need for unstable and sluggish reinforcement learning optimization by introducing close-formed supervised losses. However, a significant limitation of the current approach is its design for a single reference model only, neglecting to leverage the collective power of numerous pretrained LLMs. To overcome this limitation, we introduce a novel closed-form formulation for direct preference optimization using multiple reference models. The resulting algorithm, Multi-Reference Preference Optimization (MRPO), leverages broader prior knowledge from diverse reference models, substantially enhancing preference learning capabilities compared to the single-reference DPO. Our experiments demonstrate that LLMs finetuned with MRPO generalize better in various preference data, regardless of data scarcity or abundance. Furthermore, MRPO effectively finetunes LLMs to exhibit superior performance in several downstream natural language processing tasks such as GSM8K and TruthfulQA.

Novel Kernel Models and Exact Representor Theory for Neural Networks Beyond the Over-Parameterized Regime

This paper presents two models of neural-networks and their training applicable to neural networks of arbitrary width, depth and topology, assuming only finite-energy neural activations; and a novel representor theory for neural networks in terms of a matrix-valued kernel. The first model is exact (un-approximated) and global, casting the neural network as an elements in a reproducing kernel Banach space (RKBS); we use this model to provide tight bounds on Rademacher complexity. The second model is exact and local, casting the change in neural network function resulting from a bounded change in weights and biases (ie. a training step) in reproducing kernel Hilbert space (RKHS) in terms of a local-intrinsic neural kernel (LiNK). This local model provides insight into model adaptation through tight bounds on Rademacher complexity of network adaptation. We also prove that the neural tangent kernel (NTK) is a first-order approximation of the LiNK kernel. Finally, and noting that the LiNK does not provide a representor theory for technical reasons, we present an exact novel representor theory for layer-wise neural network training with unregularized gradient descent in terms of a local-extrinsic neural kernel (LeNK). This representor theory gives insight into the role of higher-order statistics in neural network training and the effect of kernel evolution in neural-network kernel models. Throughout the paper (a) feedforward ReLU networks and (b) residual networks (ResNet) are used as illustrative examples.

Enhancing Length Extrapolation in Sequential Models with Pointer-Augmented Neural Memory

We propose Pointer-Augmented Neural Memory (PANM) to help neural networks understand and apply symbol processing to new, longer sequences of data. PANM integrates an external neural memory that uses novel physical addresses and pointer manipulation techniques to mimic human and computer symbol processing abilities. PANM facilitates pointer assignment, dereference, and arithmetic by explicitly using physical pointers to access memory content. Remarkably, it can learn to perform these operations through end-to-end training on sequence data, powering various sequential models. Our experiments demonstrate PANM's exceptional length extrapolating capabilities and improved performance in tasks that require symbol processing, such as algorithmic reasoning and Dyck language recognition. PANM helps Transformer achieve up to 100% generalization accuracy in compositional learning tasks and significantly better results in mathematical reasoning, question answering and machine translation tasks.

Enhanced Bayesian Optimization via Preferential Modeling of Abstract Properties

Experimental (design) optimization is a key driver in designing and discovering new products and processes. Bayesian Optimization (BO) is an effective tool for optimizing expensive and black-box experimental design processes. While Bayesian optimization is a principled data-driven approach to experimental optimization, it learns everything from scratch and could greatly benefit from the expertise of its human (domain) experts who often reason about systems at different abstraction levels using physical properties that are not necessarily directly measured (or measurable). In this paper, we propose a human-AI collaborative Bayesian framework to incorporate expert preferences about unmeasured abstract properties into the surrogate modeling to further boost the performance of BO. We provide an efficient strategy that can also handle any incorrect/misleading expert bias in preferential judgments. We discuss the convergence behavior of our proposed framework. Our experimental results involving synthetic functions and real-world datasets show the superiority of our method against the baselines.