Drug targets are the main focus of drug discovery due to their key role in disease pathogenesis. Computational approaches are widely applied to drug development because of the increasing availability of biological molecular datasets. Popular generative approaches can create new drug molecules by learning the given molecule distributions. However, these approaches are mostly not for target-specific drug discovery. We developed an energy-based probabilistic model for computational target-specific drug discovery. Results show that our proposed TagMol can generate molecules with similar binding affinity scores as real molecules. GAT-based models showed faster and better learning relative to GCN baseline models.

使用量子计算，本文解决了两个科学压迫和日常相关问题，即化学逆转录，这是半导体供应链的药物/材料发现和安全性的重要一步。我们表明，量子长短期内存（QLSTM）是逆转录合成的可行工具。我们使用QLSTM实现了65％的培训准确性，而经典的LSTM可以达到100％。但是，在测试中，我们使用QLSTM实现80％的精度，而经典LSTM仅以70％的精度达到峰值！我们还展示了量子神经网络（QNN）在硬件安全域中的应用，特别是使用一组功率和区域特洛伊木马功能在硬件特洛伊木马（HT）检测中。QNN模型可实现高达97.27％的检测准确性。

语言模型既展示了定量的改进，又展示了新的定性功能，随着规模的增加。尽管它们具有潜在的变革性影响，但这些新能力的特征却很差。为了为未来的研究提供信息，为破坏性的新模型能力做准备，并改善社会有害的效果，至关重要的是，我们必须了解目前和近乎未来的能力和语言模型的局限性。为了应对这一挑战，我们介绍了超越模仿游戏基准（Big Bench）。 Big Bench目前由204个任务组成，由132家机构的442位作者贡献。任务主题是多样的，从语言学，儿童发展，数学，常识性推理，生物学，物理学，社会偏见，软件开发等等。 Big-Bench专注于被认为超出当前语言模型的功能的任务。我们评估了OpenAI的GPT型号，Google内部密集变压器体系结构和大型基础上的开关稀疏变压器的行为，跨越了数百万到数十亿个参数。此外，一个人类专家评估者团队执行了所有任务，以提供强大的基准。研究结果包括：模型性能和校准都随规模改善，但绝对的术语（以及与评估者的性能相比）；在模型类中的性能非常相似，尽管带有稀疏性。逐渐和预测的任务通常涉及大量知识或记忆成分，而在临界规模上表现出“突破性”行为的任务通常涉及多个步骤或组成部分或脆性指标；社交偏见通常会随着含糊不清的环境而随着规模而增加，但这可以通过提示来改善。

Cashews are grown by over 3 million smallholders in more than 40 countries worldwide as a principal source of income. As the third largest cashew producer in Africa, Benin has nearly 200,000 smallholder cashew growers contributing 15% of the country's national export earnings. However, a lack of information on where and how cashew trees grow across the country hinders decision-making that could support increased cashew production and poverty alleviation. By leveraging 2.4-m Planet Basemaps and 0.5-m aerial imagery, newly developed deep learning algorithms, and large-scale ground truth datasets, we successfully produced the first national map of cashew in Benin and characterized the expansion of cashew plantations between 2015 and 2021. In particular, we developed a SpatioTemporal Classification with Attention (STCA) model to map the distribution of cashew plantations, which can fully capture texture information from discriminative time steps during a growing season. We further developed a Clustering Augmented Self-supervised Temporal Classification (CASTC) model to distinguish high-density versus low-density cashew plantations by automatic feature extraction and optimized clustering. Results show that the STCA model has an overall accuracy of 80% and the CASTC model achieved an overall accuracy of 77.9%. We found that the cashew area in Benin has doubled from 2015 to 2021 with 60% of new plantation development coming from cropland or fallow land, while encroachment of cashew plantations into protected areas has increased by 70%. Only half of cashew plantations were high-density in 2021, suggesting high potential for intensification. Our study illustrates the power of combining high-resolution remote sensing imagery and state-of-the-art deep learning algorithms to better understand tree crops in the heterogeneous smallholder landscape.

Logic Mill is a scalable and openly accessible software system that identifies semantically similar documents within either one domain-specific corpus or multi-domain corpora. It uses advanced Natural Language Processing (NLP) techniques to generate numerical representations of documents. Currently it leverages a large pre-trained language model to generate these document representations. The system focuses on scientific publications and patent documents and contains more than 200 million documents. It is easily accessible via a simple Application Programming Interface (API) or via a web interface. Moreover, it is continuously being updated and can be extended to text corpora from other domains. We see this system as a general-purpose tool for future research applications in the social sciences and other domains.

Multiple studies have focused on predicting the prospective popularity of an online document as a whole, without paying attention to the contributions of its individual parts. We introduce the task of proactively forecasting popularities of sentences within online news documents solely utilizing their natural language content. We model sentence-specific popularity forecasting as a sequence regression task. For training our models, we curate InfoPop, the first dataset containing popularity labels for over 1.7 million sentences from over 50,000 online news documents. To the best of our knowledge, this is the first dataset automatically created using streams of incoming search engine queries to generate sentence-level popularity annotations. We propose a novel transfer learning approach involving sentence salience prediction as an auxiliary task. Our proposed technique coupled with a BERT-based neural model exceeds nDCG values of 0.8 for proactive sentence-specific popularity forecasting. Notably, our study presents a non-trivial takeaway: though popularity and salience are different concepts, transfer learning from salience prediction enhances popularity forecasting. We release InfoPop and make our code publicly available: https://github.com/sayarghoshroy/InfoPopularity

The advances in Artificial Intelligence are creating new opportunities to improve lives of people around the world, from business to healthcare, from lifestyle to education. For example, some systems profile the users using their demographic and behavioral characteristics to make certain domain-specific predictions. Often, such predictions impact the life of the user directly or indirectly (e.g., loan disbursement, determining insurance coverage, shortlisting applications, etc.). As a result, the concerns over such AI-enabled systems are also increasing. To address these concerns, such systems are mandated to be responsible i.e., transparent, fair, and explainable to developers and end-users. In this paper, we present ComplAI, a unique framework to enable, observe, analyze and quantify explainability, robustness, performance, fairness, and model behavior in drift scenarios, and to provide a single Trust Factor that evaluates different supervised Machine Learning models not just from their ability to make correct predictions but from overall responsibility perspective. The framework helps users to (a) connect their models and enable explanations, (b) assess and visualize different aspects of the model, such as robustness, drift susceptibility, and fairness, and (c) compare different models (from different model families or obtained through different hyperparameter settings) from an overall perspective thereby facilitating actionable recourse for improvement of the models. It is model agnostic and works with different supervised machine learning scenarios (i.e., Binary Classification, Multi-class Classification, and Regression) and frameworks. It can be seamlessly integrated with any ML life-cycle framework. Thus, this already deployed framework aims to unify critical aspects of Responsible AI systems for regulating the development process of such real systems.

Large "instruction-tuned" language models (finetuned to respond to instructions) have demonstrated a remarkable ability to generalize zero-shot to new tasks. Nevertheless, they depend heavily on human-written instruction data that is limited in quantity, diversity, and creativity, therefore hindering the generality of the tuned model. We introduce Self-Instruct, a framework for improving the instruction-following capabilities of pretrained language models by bootstrapping off its own generations. Our pipeline generates instruction, input, and output samples from a language model, then prunes them before using them to finetune the original model. Applying our method to vanilla GPT3, we demonstrate a 33% absolute improvement over the original model on Super-NaturalInstructions, on par with the performance of InstructGPT_001, which is trained with private user data and human annotations. For further evaluation, we curate a set of expert-written instructions for novel tasks, and show through human evaluation that tuning GPT3 with Self-Instruct outperforms using existing public instruction datasets by a large margin, leaving only a 5% absolute gap behind InstructGPT_001. Self-Instruct provides an almost annotation-free method for aligning pre-trained language models with instructions, and we release our large synthetic dataset to facilitate future studies on instruction tuning.

We present a machine-learning framework to accurately characterize morphologies of Active Galactic Nucleus (AGN) host galaxies within $z<1$. We first use PSFGAN to decouple host galaxy light from the central point source, then we invoke the Galaxy Morphology Network (GaMorNet) to estimate whether the host galaxy is disk-dominated, bulge-dominated, or indeterminate. Using optical images from five bands of the HSC Wide Survey, we build models independently in three redshift bins: low $(0<z<0.25)$, medium $(0.25<z<0.5)$, and high $(0.5<z<1.0)$. By first training on a large number of simulated galaxies, then fine-tuning using far fewer classified real galaxies, our framework predicts the actual morphology for $\sim$ $60\%-70\%$ host galaxies from test sets, with a classification precision of $\sim$ $80\%-95\%$, depending on redshift bin. Specifically, our models achieve disk precision of $96\%/82\%/79\%$ and bulge precision of $90\%/90\%/80\%$ (for the 3 redshift bins), at thresholds corresponding to indeterminate fractions of $30\%/43\%/42\%$. The classification precision of our models has a noticeable dependency on host galaxy radius and magnitude. No strong dependency is observed on contrast ratio. Comparing classifications of real AGNs, our models agree well with traditional 2D fitting with GALFIT. The PSFGAN+GaMorNet framework does not depend on the choice of fitting functions or galaxy-related input parameters, runs orders of magnitude faster than GALFIT, and is easily generalizable via transfer learning, making it an ideal tool for studying AGN host galaxy morphology in forthcoming large imaging survey.

Speech systems are sensitive to accent variations. This is especially challenging in the Indian context, with an abundance of languages but a dearth of linguistic studies characterising pronunciation variations. The growing number of L2 English speakers in India reinforces the need to study accents and L1-L2 interactions. We investigate the accents of Indian English (IE) speakers and report in detail our observations, both specific and common to all regions. In particular, we observe the phonemic variations and phonotactics occurring in the speakers' native languages and apply this to their English pronunciations. We demonstrate the influence of 18 Indian languages on IE by comparing the native language pronunciations with IE pronunciations obtained jointly from existing literature studies and phonetically annotated speech of 80 speakers. Consequently, we are able to validate the intuitions of Indian language influences on IE pronunciations by justifying pronunciation rules from the perspective of Indian language phonology. We obtain a comprehensive description in terms of universal and region-specific characteristics of IE, which facilitates accent conversion and adaptation of existing ASR and TTS systems to different Indian accents.