LLaVA-$φ$: Efficient Multi-Modal Assistant with Small Language Model

In this paper, we introduce LLaVA-$\phi$ (LLaVA-Phi), an efficient multi-modal assistant that harnesses the power of the recently advanced small language model, Phi-2, to facilitate multi-modal dialogues. LLaVA-Phi marks a notable advancement in the realm of compact multi-modal models. It demonstrates that even smaller language models, with as few as 2.7B parameters, can effectively engage in intricate dialogues that integrate both textual and visual elements, provided they are trained with high-quality corpora. Our model delivers commendable performance on publicly available benchmarks that encompass visual comprehension, reasoning, and knowledge-based perception. Beyond its remarkable performance in multi-modal dialogue tasks, our model opens new avenues for applications in time-sensitive environments and systems that require real-time interaction, such as embodied agents. It highlights the potential of smaller language models to achieve sophisticated levels of understanding and interaction, while maintaining greater resource efficiency.The project is available at {https://github.com/zhuyiche/llava-phi}.

Multi-Clue Reasoning with Memory Augmentation for Knowledge-based Visual Question Answering

Visual Question Answering (VQA) has emerged as one of the most challenging tasks in artificial intelligence due to its multi-modal nature. However, most existing VQA methods are incapable of handling Knowledge-based Visual Question Answering (KB-VQA), which requires external knowledge beyond visible contents to answer questions about a given image. To address this issue, we propose a novel framework that endows the model with capabilities of answering more general questions, and achieves a better exploitation of external knowledge through generating Multiple Clues for Reasoning with Memory Neural Networks (MCR-MemNN). Specifically, a well-defined detector is adopted to predict image-question related relation phrases, each of which delivers two complementary clues to retrieve the supporting facts from external knowledge base (KB), which are further encoded into a continuous embedding space using a content-addressable memory. Afterwards, mutual interactions between visual-semantic representation and the supporting facts stored in memory are captured to distill the most relevant information in three modalities (i.e., image, question, and KB). Finally, the optimal answer is predicted by choosing the supporting fact with the highest score. We conduct extensive experiments on two widely-used benchmarks. The experimental results well justify the effectiveness of MCR-MemNN, as well as its superiority over other KB-VQA methods.

Cross-Modal Reasoning with Event Correlation for Video Question Answering

Video Question Answering (VideoQA) is a very attractive and challenging research direction aiming to understand complex semantics of heterogeneous data from two domains, i.e., the spatio-temporal video content and the word sequence in question. Although various attention mechanisms have been utilized to manage contextualized representations by modeling intra- and inter-modal relationships of the two modalities, one limitation of the predominant VideoQA methods is the lack of reasoning with event correlation, that is, sensing and analyzing relationships among abundant and informative events contained in the video. In this paper, we introduce the dense caption modality as a new auxiliary and distill event-correlated information from it to infer the correct answer. To this end, we propose a novel end-to-end trainable model, Event-Correlated Graph Neural Networks (EC-GNNs), to perform cross-modal reasoning over information from the three modalities (i.e., caption, video, and question). Besides the exploitation of a brand new modality, we employ cross-modal reasoning modules for explicitly modeling inter-modal relationships and aggregating relevant information across different modalities, and we propose a question-guided self-adaptive multi-modal fusion module to collect the question-oriented and event-correlated evidence through multi-step reasoning. We evaluate our model on two widely-used benchmark datasets and conduct an ablation study to justify the effectiveness of each proposed component.

Exploring Gradient Explosion in Generative Adversarial Imitation Learning: A Probabilistic Perspective

Generative Adversarial Imitation Learning (GAIL) stands as a cornerstone approach in imitation learning. This paper investigates the gradient explosion in two types of GAIL: GAIL with deterministic policy (DE-GAIL) and GAIL with stochastic policy (ST-GAIL). We begin with the observation that the training can be highly unstable for DE-GAIL at the beginning of the training phase and end up divergence. Conversely, the ST-GAIL training trajectory remains consistent, reliably converging. To shed light on these disparities, we provide an explanation from a theoretical perspective. By establishing a probabilistic lower bound for GAIL, we demonstrate that gradient explosion is an inevitable outcome for DE-GAIL due to occasionally large expert-imitator policy disparity, whereas ST-GAIL does not have the issue with it. To substantiate our assertion, we illustrate how modifications in the reward function can mitigate the gradient explosion challenge. Finally, we propose CREDO, a simple yet effective strategy that clips the reward function during the training phase, allowing the GAIL to enjoy high data efficiency and stable trainability.

Universal Deoxidation of Semiconductor Substrates Assisted by Machine-Learning and Real-Time-Feedback-Control

Thin film deposition is an essential step in the semiconductor process. During preparation or loading, the substrate is exposed to the air unavoidably, which has motivated studies of the process control to remove the surface oxide before thin film deposition. Optimizing the deoxidation process in molecular beam epitaxy (MBE) for a random substrate is a multidimensional challenge and sometimes controversial. Due to variations in semiconductor materials and growth processes, the determination of substrate deoxidation temperature is highly dependent on the grower's expertise; the same substrate may yield inconsistent results when evaluated by different growers. Here, we employ a machine learning (ML) hybrid convolution and vision transformer (CNN-ViT) model. This model utilizes reflection high-energy electron diffraction (RHEED) video as input to determine the deoxidation status of the substrate as output, enabling automated substrate deoxidation under a controlled architecture. This also extends to the successful application of deoxidation processes on other substrates. Furthermore, we showcase the potential of models trained on data from a single MBE equipment to achieve high-accuracy deployment on other equipment. In contrast to traditional methods, our approach holds exceptional practical value. It standardizes deoxidation temperatures across various equipment and substrate materials, advancing the standardization research process in semiconductor preparation, a significant milestone in thin film growth technology. The concepts and methods demonstrated in this work are anticipated to revolutionize semiconductor manufacturing in optoelectronics and microelectronics industries by applying them to diverse material growth processes.

PDB-Struct: A Comprehensive Benchmark for Structure-based Protein Design

Structure-based protein design has attracted increasing interest, with numerous methods being introduced in recent years. However, a universally accepted method for evaluation has not been established, since the wet-lab validation can be overly time-consuming for the development of new algorithms, and the $\textit{in silico}$ validation with recovery and perplexity metrics is efficient but may not precisely reflect true foldability. To address this gap, we introduce two novel metrics: refoldability-based metric, which leverages high-accuracy protein structure prediction models as a proxy for wet lab experiments, and stability-based metric, which assesses whether models can assign high likelihoods to experimentally stable proteins. We curate datasets from high-quality CATH protein data, high-throughput $\textit{de novo}$ designed proteins, and mega-scale experimental mutagenesis experiments, and in doing so, present the $\textbf{PDB-Struct}$ benchmark that evaluates both recent and previously uncompared protein design methods. Experimental results indicate that ByProt, ProteinMPNN, and ESM-IF perform exceptionally well on our benchmark, while ESM-Design and AF-Design fall short on the refoldability metric. We also show that while some methods exhibit high sequence recovery, they do not perform as well on our new benchmark. Our proposed benchmark paves the way for a fair and comprehensive evaluation of protein design methods in the future. Code is available at https://github.com/WANG-CR/PDB-Struct.

Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets

Recently, pre-trained foundation models have enabled significant advancements in multiple fields. In molecular machine learning, however, where datasets are often hand-curated, and hence typically small, the lack of datasets with labeled features, and codebases to manage those datasets, has hindered the development of foundation models. In this work, we present seven novel datasets categorized by size into three distinct categories: ToyMix, LargeMix and UltraLarge. These datasets push the boundaries in both the scale and the diversity of supervised labels for molecular learning. They cover nearly 100 million molecules and over 3000 sparsely defined tasks, totaling more than 13 billion individual labels of both quantum and biological nature. In comparison, our datasets contain 300 times more data points than the widely used OGB-LSC PCQM4Mv2 dataset, and 13 times more than the quantum-only QM1B dataset. In addition, to support the development of foundational models based on our proposed datasets, we present the Graphium graph machine learning library which simplifies the process of building and training molecular machine learning models for multi-task and multi-level molecular datasets. Finally, we present a range of baseline results as a starting point of multi-task and multi-level training on these datasets. Empirically, we observe that performance on low-resource biological datasets show improvement by also training on large amounts of quantum data. This indicates that there may be potential in multi-task and multi-level training of a foundation model and fine-tuning it to resource-constrained downstream tasks.

Large Language Models can Learn Rules

When prompted with a few examples and intermediate steps, large language models (LLMs) have demonstrated impressive performance in various reasoning tasks. However, prompting methods that rely on implicit knowledge in an LLM often hallucinate incorrect answers when the implicit knowledge is wrong or inconsistent with the task. To tackle this problem, we present Hypotheses-to-Theories (HtT), a framework that learns a rule library for reasoning with LLMs. HtT contains two stages, an induction stage and a deduction stage. In the induction stage, an LLM is first asked to generate and verify rules over a set of training examples. Rules that appear and lead to correct answers sufficiently often are collected to form a rule library. In the deduction stage, the LLM is then prompted to employ the learned rule library to perform reasoning to answer test questions. Experiments on both numerical reasoning and relational reasoning problems show that HtT improves existing prompting methods, with an absolute gain of 11-27% in accuracy. The learned rules are also transferable to different models and to different forms of the same problem.

Towards Foundation Models for Knowledge Graph Reasoning

Foundation models in language and vision have the ability to run inference on any textual and visual inputs thanks to the transferable representations such as a vocabulary of tokens in language. Knowledge graphs (KGs) have different entity and relation vocabularies that generally do not overlap. The key challenge of designing foundation models on KGs is to learn such transferable representations that enable inference on any graph with arbitrary entity and relation vocabularies. In this work, we make a step towards such foundation models and present ULTRA, an approach for learning universal and transferable graph representations. ULTRA builds relational representations as a function conditioned on their interactions. Such a conditioning strategy allows a pre-trained ULTRA model to inductively generalize to any unseen KG with any relation vocabulary and to be fine-tuned on any graph. Conducting link prediction experiments on 57 different KGs, we find that the zero-shot inductive inference performance of a single pre-trained ULTRA model on unseen graphs of various sizes is often on par or better than strong baselines trained on specific graphs. Fine-tuning further boosts the performance.