Exploring structure diversity in atomic resolution microscopy with graph neural networks

The emergence of deep learning (DL) has provided great opportunities for the high-throughput analysis of atomic-resolution micrographs. However, the DL models trained by image patches in fixed size generally lack efficiency and flexibility when processing micrographs containing diversified atomic configurations. Herein, inspired by the similarity between the atomic structures and graphs, we describe a few-shot learning framework based on an equivariant graph neural network (EGNN) to analyze a library of atomic structures (e.g., vacancies, phases, grain boundaries, doping, etc.), showing significantly promoted robustness and three orders of magnitude reduced computing parameters compared to the image-driven DL models, which is especially evident for those aggregated vacancy lines with flexible lattice distortion. Besides, the intuitiveness of graphs enables quantitative and straightforward extraction of the atomic-scale structural features in batches, thus statistically unveiling the self-assembly dynamics of vacancy lines under electron beam irradiation. A versatile model toolkit is established by integrating EGNN sub-models for single structure recognition to process images involving varied configurations in the form of a task chain, leading to the discovery of novel doping configurations with superior electrocatalytic properties for hydrogen evolution reactions. This work provides a powerful tool to explore structure diversity in a fast, accurate, and intelligent manner.

AutoFeedback: An LLM-based Framework for Efficient and Accurate API Request Generation

Large Language Models (LLMs) leverage external tools primarily through generating the API request to enhance task completion efficiency. The accuracy of API request generation significantly determines the capability of LLMs to accomplish tasks. Due to the inherent hallucinations within the LLM, it is difficult to efficiently and accurately generate the correct API request. Current research uses prompt-based feedback to facilitate the LLM-based API request generation. However, existing methods lack factual information and are insufficiently detailed. To address these issues, we propose AutoFeedback, an LLM-based framework for efficient and accurate API request generation, with a Static Scanning Component (SSC) and a Dynamic Analysis Component (DAC). SSC incorporates errors detected in the API requests as pseudo-facts into the feedback, enriching the factual information. DAC retrieves information from API documentation, enhancing the level of detail in feedback. Based on this two components, Autofeedback implementes two feedback loops during the process of generating API requests by the LLM. Extensive experiments demonstrate that it significantly improves accuracy of API request generation and reduces the interaction cost. AutoFeedback achieves an accuracy of 100.00\% on a real-world API dataset and reduces the cost of interaction with GPT-3.5 Turbo by 23.44\%, and GPT-4 Turbo by 11.85\%.

Online Self-Preferring Language Models

Aligning with human preference datasets has been critical to the success of large language models (LLMs). Reinforcement learning from human feedback (RLHF) employs a costly reward model to provide feedback for on-policy sampling responses. Recently, offline methods that directly fit responses with binary preferences in the dataset have emerged as alternatives. However, existing methods do not explicitly model preference strength information, which is crucial for distinguishing different response pairs. To overcome this limitation, we propose Online Self-Preferring (OSP) language models to learn from self-generated response pairs and self-judged preference strengths. For each prompt and corresponding self-generated responses, we introduce a ranked pairing method to construct multiple response pairs with preference strength information. We then propose the soft-preference cross-entropy loss to leverage such information. Empirically, we demonstrate that leveraging preference strength is crucial for avoiding overfitting and enhancing alignment performance. OSP achieves state-of-the-art alignment performance across various metrics in two widely used human preference datasets. OSP is parameter-efficient and more robust than the dominant online method, RLHF when limited offline data are available and generalizing to out-of-domain tasks. Moreover, OSP language models established by LLMs with proficiency in self-preferring can efficiently self-improve without external supervision.

IGOT: Information Gain Optimized Tokenizer on Domain Adaptive Pretraining

Pretrained Large Language Models (LLM) such as ChatGPT, Claude, etc. have demonstrated strong capabilities in various fields of natural language generation. However, there are still many problems when using LLM in specialized domain-specific fields. When using generative AI to process downstream tasks, a common approach is to add new knowledge (e.g., private domain knowledge, cutting-edge information) to a pretrained model through continued training or fine-tuning. However, whether there is a universal paradigm for domain adaptation training is still an open question. In this article, we proposed Information Gain Optimized Tokenizer (IGOT), which analyzes the special token set of downstream tasks, constructs a new subset using heuristic function $\phi$ with the special token and its information gain, to build new domain-specific tokenizer, and continues pretraining on the downstream task data. We explored the many positive effects of this method's customized tokenizer on domain-adaptive pretraining and verified this method can perform better than the ordinary method of just collecting data and fine-tuning. Based on our experiment, the continued pretraining process of IGOT with LLaMA-7B achieved 11.9\% token saving, 12.2\% training time saving, and 5.8\% maximum GPU VRAM usage saving, combined with the T5 model, we can even reach a 31.5\% of training time saving, making porting general generative AI to specific domains more effective than before. In domain-specific tasks, supervised $IGOT_\tau$ shows great performance on reducing both the convergence radius and convergence point during keep pretraining.

Optimistic Model Rollouts for Pessimistic Offline Policy Optimization

Model-based offline reinforcement learning (RL) has made remarkable progress, offering a promising avenue for improving generalization with synthetic model rollouts. Existing works primarily focus on incorporating pessimism for policy optimization, usually via constructing a Pessimistic Markov Decision Process (P-MDP). However, the P-MDP discourages the policies from learning in out-of-distribution (OOD) regions beyond the support of offline datasets, which can under-utilize the generalization ability of dynamics models. In contrast, we propose constructing an Optimistic MDP (O-MDP). We initially observed the potential benefits of optimism brought by encouraging more OOD rollouts. Motivated by this observation, we present ORPO, a simple yet effective model-based offline RL framework. ORPO generates Optimistic model Rollouts for Pessimistic offline policy Optimization. Specifically, we train an optimistic rollout policy in the O-MDP to sample more OOD model rollouts. Then we relabel the sampled state-action pairs with penalized rewards and optimize the output policy in the P-MDP. Theoretically, we demonstrate that the performance of policies trained with ORPO can be lower-bounded in linear MDPs. Experimental results show that our framework significantly outperforms P-MDP baselines by a margin of 30%, achieving state-of-the-art performance on the widely-used benchmark. Moreover, ORPO exhibits notable advantages in problems that require generalization.

Uncertainty-Penalized Reinforcement Learning from Human Feedback with Diverse Reward LoRA Ensembles

Reinforcement learning from human feedback (RLHF) emerges as a promising paradigm for aligning large language models (LLMs). However, a notable challenge in RLHF is overoptimization, where beyond a certain threshold, the pursuit of higher rewards leads to a decline in human preferences. In this paper, we observe the weakness of KL regularization which is commonly employed in existing RLHF methods to address overoptimization. To mitigate this limitation, we scrutinize the RLHF objective in the offline dataset and propose uncertainty-penalized RLHF (UP-RLHF), which incorporates uncertainty regularization during RL-finetuning. To enhance the uncertainty quantification abilities for reward models, we first propose a diverse low-rank adaptation (LoRA) ensemble by maximizing the nuclear norm of LoRA matrix concatenations. Then we optimize policy models utilizing penalized rewards, determined by both rewards and uncertainties provided by the diverse reward LoRA ensembles. Our experimental results, based on two real human preference datasets, showcase the effectiveness of diverse reward LoRA ensembles in quantifying reward uncertainty. Additionally, uncertainty regularization in UP-RLHF proves to be pivotal in mitigating overoptimization, thereby contributing to the overall performance.

Self-Supervised Exploration via Temporal Inconsistency in Reinforcement Learning

In real-world scenarios, reinforcement learning under sparse-reward synergistic settings has remained challenging, despite surging interests in this field. Previous attempts suggest that intrinsic reward can alleviate the issue caused by sparsity. In this paper, we present a novel intrinsic reward that is inspired by human learning, as humans evaluate curiosity by comparing current observations with historical knowledge. Specifically, we train a self-supervised prediction model and save a set of snapshots of the model parameters, without incurring addition training cost. Then we employ nuclear norm to evaluate the temporal inconsistency between the predictions of different snapshots, which can be further deployed as the intrinsic reward. Moreover, a variational weighting mechanism is proposed to assign weight to different snapshots in an adaptive manner. We demonstrate the efficacy of the proposed method in various benchmark environments. The results suggest that our method can provide overwhelming state-of-the-art performance compared with other intrinsic reward-based methods, without incurring additional training costs and maintaining higher noise tolerance. Our code will be released publicly to enhance reproducibility.

Dynamic Memory-based Curiosity: A Bootstrap Approach for Exploration

The sparsity of extrinsic rewards poses a serious challenge for reinforcement learning (RL). Currently, many efforts have been made on curiosity which can provide a representative intrinsic reward for effective exploration. However, the challenge is still far from being solved. In this paper, we present a novel curiosity for RL, named DyMeCu, which stands for Dynamic Memory-based Curiosity. Inspired by human curiosity and information theory, DyMeCu consists of a dynamic memory and dual online learners. The curiosity arouses if memorized information can not deal with the current state, and the information gap between dual learners can be formulated as the intrinsic reward for agents, and then such state information can be consolidated into the dynamic memory. Compared with previous curiosity methods, DyMeCu can better mimic human curiosity with dynamic memory, and the memory module can be dynamically grown based on a bootstrap paradigm with dual learners. On multiple benchmarks including DeepMind Control Suite and Atari Suite, large-scale empirical experiments are conducted and the results demonstrate that DyMeCu outperforms competitive curiosity-based methods with or without extrinsic rewards. We will release the code to enhance reproducibility.

Nuclear Norm Maximization Based Curiosity-Driven Learning

To handle the sparsity of the extrinsic rewards in reinforcement learning, researchers have proposed intrinsic reward which enables the agent to learn the skills that might come in handy for pursuing the rewards in the future, such as encouraging the agent to visit novel states. However, the intrinsic reward can be noisy due to the undesirable environment's stochasticity and directly applying the noisy value predictions to supervise the policy is detrimental to improve the learning performance and efficiency. Moreover, many previous studies employ $\ell^2$ norm or variance to measure the exploration novelty, which will amplify the noise due to the square operation. In this paper, we address aforementioned challenges by proposing a novel curiosity leveraging the nuclear norm maximization (NNM), which can quantify the novelty of exploring the environment more accurately while providing high-tolerance to the noise and outliers. We conduct extensive experiments across a variety of benchmark environments and the results suggest that NNM can provide state-of-the-art performance compared with previous curiosity methods. On 26 Atari games subset, when trained with only intrinsic reward, NNM achieves a human-normalized score of 1.09, which doubles that of competitive intrinsic rewards-based approaches. Our code will be released publicly to enhance the reproducibility.

FINT: Field-aware INTeraction Neural Network For CTR Prediction

As a critical component for online advertising and marking, click-through rate (CTR) prediction has draw lots of attentions from both industry and academia field. Recently, the deep learning has become the mainstream methodological choice for CTR. Despite of sustainable efforts have been made, existing approaches still pose several challenges. On the one hand, high-order interaction between the features is under-explored. On the other hand, high-order interactions may neglect the semantic information from the low-order fields. In this paper, we proposed a novel prediction method, named FINT, that employs the Field-aware INTeraction layer which captures high-order feature interactions while retaining the low-order field information. To empirically investigate the effectiveness and robustness of the FINT, we perform extensive experiments on the three realistic databases: KDD2012, Criteo and Avazu. The obtained results demonstrate that the FINT can significantly improve the performance compared to the existing methods, without increasing the amount of computation required. Moreover, the proposed method brought about 2.72\% increase to the advertising revenue of a big online video app through A/B testing. To better promote the research in CTR field, we released our code as well as reference implementation at: https://github.com/zhishan01/FINT.