Generative models for 3D drug design have gained prominence recently for their potential to design ligands directly within protein pockets. Current approaches, however, often suffer from very slow sampling times or generate molecules with poor chemical validity. Addressing these limitations, we propose Semla, a scalable E(3)-equivariant message passing architecture. We further introduce a molecular generation model, SemlaFlow, which is trained using flow matching along with scale optimal transport, a novel extension of equivariant optimal transport. Our model produces state-of-the-art results on benchmark datasets with just 100 sampling steps. Crucially, SemlaFlow samples high quality molecules with as few as 20 steps, corresponding to a two order-of-magnitude speed-up compared to state-of-the-art, without sacrificing performance. Furthermore, we highlight limitations of current evaluation methods for 3D generation and propose new benchmark metrics for unconditional molecular generators. Finally, using these new metrics, we compare our model's ability to generate high quality samples against current approaches and further demonstrate SemlaFlow's strong performance.
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The success of AI models relies on the availability of large, diverse, and high-quality datasets, which can be challenging to obtain due to data scarcity, privacy concerns, and high costs. Synthetic data has emerged as a promising solution by generating artificial data that mimics real-world patterns. This paper provides an overview of synthetic data research, discussing its applications, challenges, and future directions. We present empirical evidence from prior art to demonstrate its effectiveness and highlight the importance of ensuring its factuality, fidelity, and unbiasedness. We emphasize the need for responsible use of synthetic data to build more powerful, inclusive, and trustworthy language models.
Diffusion models have emerged as a prominent class of generative models, surpassing previous methods regarding sample quality and training stability. Recent works have shown the advantages of diffusion models in improving reinforcement learning (RL) solutions, including as trajectory planners, expressive policy classes, data synthesizers, etc. This survey aims to provide an overview of the advancements in this emerging field and hopes to inspire new avenues of research. First, we examine several challenges encountered by current RL algorithms. Then, we present a taxonomy of existing methods based on the roles played by diffusion models in RL and explore how the existing challenges are addressed. We further outline successful applications of diffusion models in various RL-related tasks while discussing the limitations of current approaches. Finally, we conclude the survey and offer insights into future research directions, focusing on enhancing model performance and applying diffusion models to broader tasks. We are actively maintaining a GitHub repository for papers and other related resources in applying diffusion models in RL: //github.com/apexrl/Diff4RLSurvey .
AI recommender systems are sought for decision support by providing suggestions to operators responsible for making final decisions. However, these systems are typically considered black boxes, and are often presented without any context or insight into the underlying algorithm. As a result, recommender systems can lead to miscalibrated user reliance and decreased situation awareness. Recent work has focused on improving the transparency of recommender systems in various ways such as improving the recommender's analysis and visualization of the figures of merit, providing explanations for the recommender's decision, as well as improving user training or calibrating user trust. In this paper, we introduce an alternative transparency technique of structuring the order in which contextual information and the recommender's decision are shown to the human operator. This technique is designed to improve the operator's situation awareness and therefore the shared situation awareness between the operator and the recommender system. This paper presents the results of a two-phase between-subjects study in which participants and a recommender system jointly make a high-stakes decision. We varied the amount of contextual information the participant had, the assessment technique of the figures of merit, and the reliability of the recommender system. We found that providing contextual information upfront improves the team's shared situation awareness by improving the human decision maker's initial and final judgment, as well as their ability to discern the recommender's error boundary. Additionally, this technique accurately calibrated the human operator's trust in the recommender. This work proposes and validates a way to provide model-agnostic transparency into AI systems that can support the human decision maker and lead to improved team performance.
Face recognition technology has advanced significantly in recent years due largely to the availability of large and increasingly complex training datasets for use in deep learning models. These datasets, however, typically comprise images scraped from news sites or social media platforms and, therefore, have limited utility in more advanced security, forensics, and military applications. These applications require lower resolution, longer ranges, and elevated viewpoints. To meet these critical needs, we collected and curated the first and second subsets of a large multi-modal biometric dataset designed for use in the research and development (R&D) of biometric recognition technologies under extremely challenging conditions. Thus far, the dataset includes more than 350,000 still images and over 1,300 hours of video footage of approximately 1,000 subjects. To collect this data, we used Nikon DSLR cameras, a variety of commercial surveillance cameras, specialized long-rage R&D cameras, and Group 1 and Group 2 UAV platforms. The goal is to support the development of algorithms capable of accurately recognizing people at ranges up to 1,000 m and from high angles of elevation. These advances will include improvements to the state of the art in face recognition and will support new research in the area of whole-body recognition using methods based on gait and anthropometry. This paper describes methods used to collect and curate the dataset, and the dataset's characteristics at the current stage.
Understanding causality helps to structure interventions to achieve specific goals and enables predictions under interventions. With the growing importance of learning causal relationships, causal discovery tasks have transitioned from using traditional methods to infer potential causal structures from observational data to the field of pattern recognition involved in deep learning. The rapid accumulation of massive data promotes the emergence of causal search methods with brilliant scalability. Existing summaries of causal discovery methods mainly focus on traditional methods based on constraints, scores and FCMs, there is a lack of perfect sorting and elaboration for deep learning-based methods, also lacking some considers and exploration of causal discovery methods from the perspective of variable paradigms. Therefore, we divide the possible causal discovery tasks into three types according to the variable paradigm and give the definitions of the three tasks respectively, define and instantiate the relevant datasets for each task and the final causal model constructed at the same time, then reviews the main existing causal discovery methods for different tasks. Finally, we propose some roadmaps from different perspectives for the current research gaps in the field of causal discovery and point out future research directions.
Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to generate synthetic pathways as a Markov decision process conditioned on a target molecular embedding. This approach allows us to conduct synthesis planning in a bottom-up manner and design synthesizable molecules by decoding from optimized conditional codes, demonstrating the potential to solve both problems of design and synthesis simultaneously. The approach leverages neural networks to probabilistically model the synthetic trees, one reaction step at a time, according to reactivity rules encoded in a discrete action space of reaction templates. We train these networks on hundreds of thousands of artificial pathways generated from a pool of purchasable compounds and a list of expert-curated templates. We validate our method with (a) the recovery of molecules using conditional generation, (b) the identification of synthesizable structural analogs, and (c) the optimization of molecular structures given oracle functions relevant to drug discovery.
Automatic KB completion for commonsense knowledge graphs (e.g., ATOMIC and ConceptNet) poses unique challenges compared to the much studied conventional knowledge bases (e.g., Freebase). Commonsense knowledge graphs use free-form text to represent nodes, resulting in orders of magnitude more nodes compared to conventional KBs (18x more nodes in ATOMIC compared to Freebase (FB15K-237)). Importantly, this implies significantly sparser graph structures - a major challenge for existing KB completion methods that assume densely connected graphs over a relatively smaller set of nodes. In this paper, we present novel KB completion models that can address these challenges by exploiting the structural and semantic context of nodes. Specifically, we investigate two key ideas: (1) learning from local graph structure, using graph convolutional networks and automatic graph densification and (2) transfer learning from pre-trained language models to knowledge graphs for enhanced contextual representation of knowledge. We describe our method to incorporate information from both these sources in a joint model and provide the first empirical results for KB completion on ATOMIC and evaluation with ranking metrics on ConceptNet. Our results demonstrate the effectiveness of language model representations in boosting link prediction performance and the advantages of learning from local graph structure (+1.5 points in MRR for ConceptNet) when training on subgraphs for computational efficiency. Further analysis on model predictions shines light on the types of commonsense knowledge that language models capture well.
Pre-trained deep neural network language models such as ELMo, GPT, BERT and XLNet have recently achieved state-of-the-art performance on a variety of language understanding tasks. However, their size makes them impractical for a number of scenarios, especially on mobile and edge devices. In particular, the input word embedding matrix accounts for a significant proportion of the model's memory footprint, due to the large input vocabulary and embedding dimensions. Knowledge distillation techniques have had success at compressing large neural network models, but they are ineffective at yielding student models with vocabularies different from the original teacher models. We introduce a novel knowledge distillation technique for training a student model with a significantly smaller vocabulary as well as lower embedding and hidden state dimensions. Specifically, we employ a dual-training mechanism that trains the teacher and student models simultaneously to obtain optimal word embeddings for the student vocabulary. We combine this approach with learning shared projection matrices that transfer layer-wise knowledge from the teacher model to the student model. Our method is able to compress the BERT_BASE model by more than 60x, with only a minor drop in downstream task metrics, resulting in a language model with a footprint of under 7MB. Experimental results also demonstrate higher compression efficiency and accuracy when compared with other state-of-the-art compression techniques.
Object detection typically assumes that training and test data are drawn from an identical distribution, which, however, does not always hold in practice. Such a distribution mismatch will lead to a significant performance drop. In this work, we aim to improve the cross-domain robustness of object detection. We tackle the domain shift on two levels: 1) the image-level shift, such as image style, illumination, etc, and 2) the instance-level shift, such as object appearance, size, etc. We build our approach based on the recent state-of-the-art Faster R-CNN model, and design two domain adaptation components, on image level and instance level, to reduce the domain discrepancy. The two domain adaptation components are based on H-divergence theory, and are implemented by learning a domain classifier in adversarial training manner. The domain classifiers on different levels are further reinforced with a consistency regularization to learn a domain-invariant region proposal network (RPN) in the Faster R-CNN model. We evaluate our newly proposed approach using multiple datasets including Cityscapes, KITTI, SIM10K, etc. The results demonstrate the effectiveness of our proposed approach for robust object detection in various domain shift scenarios.
In order to answer natural language questions over knowledge graphs, most processing pipelines involve entity and relation linking. Traditionally, entity linking and relation linking has been performed either as dependent sequential tasks or independent parallel tasks. In this paper, we propose a framework called "EARL", which performs entity linking and relation linking as a joint single task. EARL uses a graph connection based solution to the problem. We model the linking task as an instance of the Generalised Travelling Salesman Problem (GTSP) and use GTSP approximate algorithm solutions. We later develop EARL which uses a pair-wise graph-distance based solution to the problem.The system determines the best semantic connection between all keywords of the question by referring to a knowledge graph. This is achieved by exploiting the "connection density" between entity candidates and relation candidates. The "connection density" based solution performs at par with the approximate GTSP solution.We have empirically evaluated the framework on a dataset with 5000 questions. Our system surpasses state-of-the-art scores for entity linking task by reporting an accuracy of 0.65 to 0.40 from the next best entity linker.
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