Advances in deep generative models shed light on de novo molecule generation with desired properties. However, molecule generation targeted for dual protein targets still faces formidable challenges including protein 3D structure data requisition for model training, auto-regressive sampling, and model generalization for unseen targets. Here, we proposed DiffDTM, a novel conditional structure-free deep generative model based on a diffusion model for dual targets based molecule generation to address the above issues. Specifically, DiffDTM receives protein sequences and molecular graphs as inputs instead of protein and molecular conformations and incorporates an information fusion module to achieve conditional generation in a one-shot manner. We have conducted comprehensive multi-view experiments to demonstrate that DiffDTM can generate drug-like, synthesis-accessible, novel, and high-binding affinity molecules targeting specific dual proteins, outperforming the state-of-the-art (SOTA) models in terms of multiple evaluation metrics. Furthermore, we utilized DiffDTM to generate molecules towards dopamine receptor D2 and 5-hydroxytryptamine receptor 1A as new antipsychotics. The experimental results indicate that DiffDTM can be easily plugged into unseen dual targets to generate bioactive molecules, addressing the issues of requiring insufficient active molecule data for training as well as the need to retrain when encountering new targets.

The COVID-19 Infodemic had an unprecedented impact on health behaviors and outcomes at a global scale. While many studies have focused on a qualitative and quantitative understanding of misinformation, including sentiment analysis, there is a gap in understanding the emotion-carriers of misinformation and their differences across geographies. In this study, we characterized emotion carriers and their impact on vaccination rates in India and the United States. A manually labelled dataset was created from 2.3 million tweets and collated with three publicly available datasets (CoAID, AntiVax, CMU) to train deep learning models for misinformation classification. Misinformation labelled tweets were further analyzed for behavioral aspects by leveraging Plutchik Transformers to determine the emotion for each tweet. Time series analysis was conducted to study the impact of misinformation on spatial and temporal characteristics. Further, categorical classification was performed using transformer models to assign categories for the misinformation tweets. Word2Vec+BiLSTM was the best model for misinformation classification, with an F1-score of 0.92. The US had the highest proportion of misinformation tweets (58.02%), followed by the UK (10.38%) and India (7.33%). Disgust, anticipation, and anger were associated with an increased prevalence of misinformation tweets. Disgust was the predominant emotion associated with misinformation tweets in the US, while anticipation was the predominant emotion in India. For India, the misinformation rate exhibited a lead relationship with vaccination, while in the US it lagged behind vaccination. Our study deciphered that emotions acted as differential carriers of misinformation across geography and time. These carriers can be monitored to develop strategic interventions for countering misinformation, leading to improved public health.

Accurate shared micromobility demand predictions are essential for transportation planning and management. Although deep learning models provide powerful tools to deal with demand prediction problems, studies on forecasting highly-accurate spatiotemporal shared micromobility demand are still lacking. This paper proposes a deep learning model named Interactive Convolutional Network (ICN) to forecast spatiotemporal travel demand for shared micromobility. The proposed model develops a novel channel dilation method by utilizing multi-dimensional spatial information (i.e., demographics, functionality, and transportation supply) based on travel behavior knowledge for building the deep learning model. We use the convolution operation to process the dilated tensor to simultaneously capture temporal and spatial dependencies. Based on a binary-tree-structured architecture and interactive convolution, the ICN model extracts features at different temporal resolutions, and then generates predictions using a fully-connected layer. The proposed model is evaluated for two real-world case studies in Chicago, IL, and Austin, TX. The results show that the ICN model significantly outperforms all the selected benchmark models. The model predictions can help the micromobility operators develop optimal vehicle rebalancing schemes and guide cities to better manage the shared micromobility system.

Drug-target interaction (DTI) prediction, which aims at predicting whether a drug will be bounded to a target, have received wide attention recently, with the goal to automate and accelerate the costly process of drug design. Most of the recently proposed methods use single drug-drug similarity and target-target similarity information for DTI prediction, which are unable to take advantage of the abundant information regarding various types of similarities between them. Very recently, some methods are proposed to leverage multi-similarity information, however, they still lack the ability to take into consideration the rich topological information of all sorts of knowledge bases where the drugs and targets reside in. More importantly, the time consumption of these approaches is very high, which prevents the usage of large-scale network information. We thus propose a network-based drug-target interaction prediction approach, which applies probabilistic soft logic (PSL) to meta-paths on a heterogeneous network that contains multiple sources of information, including drug-drug similarities, target-target similarities, drug-target interactions, and other potential information. Our approach is based on the PSL graphical model and uses meta-path counts instead of path instances to reduce the number of rule instances of PSL. We compare our model against five methods, on three open-source datasets. The experimental results show that our approach outperforms all the five baselines in terms of AUPR score and AUC score.

With the advent of deep learning methods, Neural Machine Translation (NMT) systems have become increasingly powerful. However, deep learning based systems are susceptible to adversarial attacks, where imperceptible changes to the input can cause undesirable changes at the output of the system. To date there has been little work investigating adversarial attacks on sequence-to-sequence systems, such as NMT models. Previous work in NMT has examined attacks with the aim of introducing target phrases in the output sequence. In this work, adversarial attacks for NMT systems are explored from an output perception perspective. Thus the aim of an attack is to change the perception of the output sequence, without altering the perception of the input sequence. For example, an adversary may distort the sentiment of translated reviews to have an exaggerated positive sentiment. In practice it is challenging to run extensive human perception experiments, so a proxy deep-learning classifier applied to the NMT output is used to measure perception changes. Experiments demonstrate that the sentiment perception of NMT systems' output sequences can be changed significantly with small imperceptible changes to input sequences.

The primary aim of this research was to address the limitations observed in the medical knowledge of prevalent large language models (LLMs) such as ChatGPT, by creating a specialized language model with enhanced accuracy in medical advice. We achieved this by adapting and refining the large language model meta-AI (LLaMA) using a large dataset of 100,000 patient-doctor dialogues sourced from a widely used online medical consultation platform. These conversations were cleaned and anonymized to respect privacy concerns. In addition to the model refinement, we incorporated a self-directed information retrieval mechanism, allowing the model to access and utilize real-time information from online sources like Wikipedia and data from curated offline medical databases. The fine-tuning of the model with real-world patient-doctor interactions significantly improved the model's ability to understand patient needs and provide informed advice. By equipping the model with self-directed information retrieval from reliable online and offline sources, we observed substantial improvements in the accuracy of its responses. Our proposed ChatDoctor, represents a significant advancement in medical LLMs, demonstrating a significant improvement in understanding patient inquiries and providing accurate advice. Given the high stakes and low error tolerance in the medical field, such enhancements in providing accurate and reliable information are not only beneficial but essential.

Adversarial attacks insert small, imperceptible perturbations to input samples that cause large, undesired changes to the output of deep learning models. Despite extensive research on generating adversarial attacks and building defense systems, there has been limited research on understanding adversarial attacks from an input-data perspective. This work introduces the notion of sample attackability, where we aim to identify samples that are most susceptible to adversarial attacks (attackable samples) and conversely also identify the least susceptible samples (robust samples). We propose a deep-learning-based detector to identify the adversarially attackable and robust samples in an unseen dataset for an unseen target model. Experiments on standard image classification datasets enables us to assess the portability of the deep attackability detector across a range of architectures. We find that the deep attackability detector performs better than simple model uncertainty-based measures for identifying the attackable/robust samples. This suggests that uncertainty is an inadequate proxy for measuring sample distance to a decision boundary. In addition to better understanding adversarial attack theory, it is found that the ability to identify the adversarially attackable and robust samples has implications for improving the efficiency of sample-selection tasks.

We present a model-agnostic algorithm for generating post-hoc explanations and uncertainty intervals for a machine learning model when only a static sample of inputs and outputs from the model is available, rather than direct access to the model itself. This situation may arise when model evaluations are expensive; when privacy, security and bandwidth constraints are imposed; or when there is a need for real-time, on-device explanations. Our algorithm uses a bootstrapping approach to quantify the uncertainty that inevitably arises when generating explanations from a finite sample of model queries. Through a simulation study, we show that the uncertainty intervals generated by our algorithm exhibit a favorable trade-off between interval width and coverage probability compared to the naive confidence intervals from classical regression analysis as well as current Bayesian approaches for quantifying explanation uncertainty. We further demonstrate the capabilities of our method by applying it to black-box models, including a deep neural network, trained on three real-world datasets.

Earlier this week, Senate majority leader Chuck Schumer unveiled his SAFE Innovation Framework for artificial intelligence (AI), calling on Congress to take swift, decisive action. Leaders in the AI industry have been calling out for regulation. But Schumer's proposal reveals how difficult it could be in practice for policymakers to regulate a technology that even experts struggle to fully understand. The SAFE Innovation Framework has a number of policy goals: make sure AI systems are secure against cyber attacks, protect jobs, ensure accountability for those deploying AI systems, and defend U.S. democratic values, all without stifling innovation. The part of Schumer's framework which comes closest to making a concrete policy proposal, rather than setting a policy goal, is his call for explainability.

San Francisco is in an uproar over robotaxis' persistent interference with firefighters, police officers and other emergency medical personnel. The city's fire chief called attention Thursday to the potentially dangerous encounters between driverless cabs and first responders, telling The Times in an interview that she was "fed up" with the incidents, which include driving into active emergency scenes and parking on a fire hose. Now San Francisco's police union has joined city officials in urging regulators to postpone a vote, scheduled for Thursday, on a measure that would allow Waymo, Cruise and other robotaxi companies to expand in San Francisco. "While we all applaud the advancements in technology, we must not be in such a rush that we forget the human element and the effects such technology unchecked can create dangerous situations," union President Tracy McCray said. As robotaxi companies plan to provide service in Los Angeles, San Francisco officials battle with state regulators over robotaxi safety.