The field of drug discovery has experienced a remarkable transformation with the advent of artificial intelligence (AI) and machine learning (ML) technologies. However, as these AI and ML models are becoming more complex, there is a growing need for transparency and interpretability of the models. Explainable Artificial Intelligence (XAI) is a novel approach that addresses this issue and provides a more interpretable understanding of the predictions made by machine learning models. In recent years, there has been an increasing interest in the application of XAI techniques to drug discovery. This review article provides a comprehensive overview of the current state-of-the-art in XAI for drug discovery, including various XAI methods, their application in drug discovery, and the challenges and limitations of XAI techniques in drug discovery. The article also covers the application of XAI in drug discovery, including target identification, compound design, and toxicity prediction. Furthermore, the article suggests potential future research directions for the application of XAI in drug discovery. The aim of this review article is to provide a comprehensive understanding of the current state of XAI in drug discovery and its potential to transform the field.

In this paper, we propose an autonomous information seeking visual question answering framework, AVIS. Our method leverages a Large Language Model (LLM) to dynamically strategize the utilization of external tools and to investigate their outputs, thereby acquiring the indispensable knowledge needed to provide answers to the posed questions. Responding to visual questions that necessitate external knowledge, such as "What event is commemorated by the building depicted in this image?", is a complex task. This task presents a combinatorial search space that demands a sequence of actions, including invoking APIs, analyzing their responses, and making informed decisions. We conduct a user study to collect a variety of instances of human decision-making when faced with this task. This data is then used to design a system comprised of three components: an LLM-powered planner that dynamically determines which tool to use next, an LLM-powered reasoner that analyzes and extracts key information from the tool outputs, and a working memory component that retains the acquired information throughout the process. The collected user behavior serves as a guide for our system in two key ways. First, we create a transition graph by analyzing the sequence of decisions made by users. This graph delineates distinct states and confines the set of actions available at each state. Second, we use examples of user decision-making to provide our LLM-powered planner and reasoner with relevant contextual instances, enhancing their capacity to make informed decisions. We show that AVIS achieves state-of-the-art results on knowledge-intensive visual question answering benchmarks such as Infoseek and OK-VQA.

Text-conditioned image generation models have recently shown immense qualitative success using denoising diffusion processes. However, unlike discriminative vision-and-language models, it is a non-trivial task to subject these diffusion-based generative models to automatic fine-grained quantitative evaluation of high-level phenomena such as compositionality. Towards this goal, we perform two innovations. First, we transform diffusion-based models (in our case, Stable Diffusion) for any image-text matching (ITM) task using a novel method called DiffusionITM. Second, we introduce the Generative-Discriminative Evaluation Benchmark (GDBench) benchmark with 7 complex vision-and-language tasks, bias evaluation and detailed analysis. We find that Stable Diffusion + DiffusionITM is competitive on many tasks and outperforms CLIP on compositional tasks like like CLEVR and Winoground. We further boost its compositional performance with a transfer setup by fine-tuning on MS-COCO while retaining generative capabilities. We also measure the stereotypical bias in diffusion models, and find that Stable Diffusion 2.1 is, for the most part, less biased than Stable Diffusion 1.5. Overall, our results point in an exciting direction bringing discriminative and generative model evaluation closer. We will release code and benchmark setup soon.

Achieving machine autonomy and human control often represent divergent objectives in the design of interactive AI systems. Visual generative foundation models such as Stable Diffusion show promise in navigating these goals, especially when prompted with arbitrary languages. However, they often fall short in generating images with spatial, structural, or geometric controls. The integration of such controls, which can accommodate various visual conditions in a single unified model, remains an unaddressed challenge. In response, we introduce UniControl, a new generative foundation model that consolidates a wide array of controllable condition-to-image (C2I) tasks within a singular framework, while still allowing for arbitrary language prompts. UniControl enables pixel-level-precise image generation, where visual conditions primarily influence the generated structures and language prompts guide the style and context. To equip UniControl with the capacity to handle diverse visual conditions, we augment pretrained text-to-image diffusion models and introduce a task-aware HyperNet to modulate the diffusion models, enabling the adaptation to different C2I tasks simultaneously. Trained on nine unique C2I tasks, UniControl demonstrates impressive zero-shot generation abilities with unseen visual conditions. Experimental results show that UniControl often surpasses the performance of single-task-controlled methods of comparable model sizes.

Numerous evaluation metrics have been developed for natural language generation tasks, but their effectiveness in evaluating stories is limited as they are not specifically tailored to assess intricate aspects of storytelling, such as fluency and interestingness. In this paper, we introduce DELTASCORE, a novel methodology that employs perturbation techniques for the evaluation of nuanced story aspects. Our central proposition posits that the extent to which a story excels in a specific aspect (e.g., fluency) correlates with the magnitude of its susceptibility to particular perturbations (e.g., the introduction of typos). Given this, we measure the quality of an aspect by calculating the likelihood difference between pre- and post-perturbation states using pre-trained language models. We compare DELTASCORE with existing metrics on storytelling datasets from two domains in five fine-grained story aspects: fluency, coherence, relatedness, logicality, and interestingness. DELTASCORE demonstrates remarkable performance, revealing a surprising finding that a specific perturbation proves highly effective in capturing multiple aspects.

This report provides a preliminary evaluation of ChatGPT for machine translation, including translation prompt, multilingual translation, and translation robustness. We adopt the prompts advised by ChatGPT to trigger its translation ability and find that the candidate prompts generally work well with minor performance differences. By evaluating on a number of benchmark test sets, we find that ChatGPT performs competitively with commercial translation products (e.g., Google Translate) on high-resource European languages but lags behind significantly on low-resource or distant languages. As for the translation robustness, ChatGPT does not perform as well as the commercial systems on biomedical abstracts or Reddit comments but exhibits good results on spoken language. Further, we explore an interesting strategy named $\mathbf{pivot~prompting}$ for distant languages, which asks ChatGPT to translate the source sentence into a high-resource pivot language before into the target language, improving the translation performance noticeably. With the launch of the GPT-4 engine, the translation performance of ChatGPT is significantly boosted, becoming comparable to commercial translation products, even for distant languages. Human analysis on Google Translate and ChatGPT suggests that ChatGPT with GPT-3.5 tends to generate more hallucinations and mis-translation errors while that with GPT-4 makes the least errors. In other words, ChatGPT has already become a good translator. Please refer to our Github project for more details: https://github.com/wxjiao/Is-ChatGPT-A-Good-Translator

Distributed representations of words encode lexical semantic information, but what type of information is encoded and how? Focusing on the skip-gram with negative-sampling method, we found that the squared norm of static word embedding encodes the information gain conveyed by the word; the information gain is defined by the Kullback-Leibler divergence of the co-occurrence distribution of the word to the unigram distribution. Our findings are explained by the theoretical framework of the exponential family of probability distributions and confirmed through precise experiments that remove spurious correlations arising from word frequency. This theory also extends to contextualized word embeddings in language models or any neural networks with the softmax output layer. We also demonstrate that both the KL divergence and the squared norm of embedding provide a useful metric of the informativeness of a word in tasks such as keyword extraction, proper-noun discrimination, and hypernym discrimination.

This paper introduces a novel pipeline for summarising timelines of events reported by multiple news sources. Transformer-based models for abstractive summarisation generate coherent and concise summaries of long documents but can fail to outperform established extractive methods on specialised tasks such as timeline summarisation (TLS). While extractive summaries are more faithful to their sources, they may be less readable and contain redundant or unnecessary information. This paper proposes a preference-based reinforcement learning (PBRL) method for adapting pretrained abstractive summarisers to TLS, which can overcome the drawbacks of extractive timeline summaries. We define a compound reward function that learns from keywords of interest and pairwise preference labels, which we use to fine-tune a pretrained abstractive summariser via offline reinforcement learning. We carry out both automated and human evaluation on three datasets, finding that our method outperforms a comparable extractive TLS method on two of the three benchmark datasets, and participants prefer our method's summaries to those of both the extractive TLS method and the pretrained abstractive model. The method does not require expensive reference summaries and needs only a small number of preferences to align the generated summaries with human preferences.

Measuring the semantic similarity between two sentences is still an important task. The word mover's distance (WMD) computes the similarity via the optimal alignment between the sets of word embeddings. However, WMD does not utilize word order, making it challenging to distinguish sentences with significant overlaps of similar words, even if they are semantically very different. Here, we attempt to improve WMD by incorporating the sentence structure represented by BERT's self-attention matrix (SAM). The proposed method is based on the Fused Gromov-Wasserstein distance, which simultaneously considers the similarity of the word embedding and the SAM for calculating the optimal transport between two sentences. Experiments demonstrate the proposed method enhances WMD and its variants in paraphrase identification with near-equivalent performance in semantic textual similarity. Our code is available at \url{https://github.com/ymgw55/WSMD}.

We propose a learning-based compression scheme that envelopes a standard codec between pre and post-processing deep CNNs. Specifically, we demonstrate improvements over prior approaches utilizing a compression-decompression network by introducing: (a) an edge-aware loss function to prevent blurring that is commonly occurred in prior works & (b) a super-resolution convolutional neural network (CNN) for post-processing along with a corresponding pre-processing network for improved rate-distortion performance in the low rate regime. The algorithm is assessed on a variety of datasets varying from low to high resolution namely Set 5, Set 7, Classic 5, Set 14, Live 1, Kodak, General 100, CLIC 2019. When compared to JPEG, JPEG2000, BPG, and recent CNN approach, the proposed algorithm contributes significant improvement in PSNR with an approximate gain of 20.75%, 8.47%, 3.22%, 3.23% and 24.59%, 14.46%, 10.14%, 8.57% at low and high bit-rates respectively. Similarly, this improvement in MS-SSIM is approximately 71.43%, 50%, 36.36%, 23.08%, 64.70% and 64.47%, 61.29%, 47.06%, 51.52%, 16.28% at low and high bit-rates respectively. With CLIC 2019 dataset, PSNR is found to be superior with approximately 16.67%, 10.53%, 6.78%, and 24.62%, 17.39%, 14.08% at low and high bit-rates respectively, over JPEG2000, BPG, and recent CNN approach. Similarly, the MS-SSIM is found to be superior with approximately 72%, 45.45%, 39.13%, 18.52%, and 71.43%, 50%, 41.18%, 17.07% at low and high bit-rates respectively, compared to the same approaches. A similar type of improvement is achieved with other datasets also.