Dr3: Ask Large Language Models Not to Give Off-Topic Answers in Open Domain Multi-Hop Question Answering

Open Domain Multi-Hop Question Answering (ODMHQA) plays a crucial role in Natural Language Processing (NLP) by aiming to answer complex questions through multi-step reasoning over retrieved information from external knowledge sources. Recently, Large Language Models (LLMs) have demonstrated remarkable performance in solving ODMHQA owing to their capabilities including planning, reasoning, and utilizing tools. However, LLMs may generate off-topic answers when attempting to solve ODMHQA, namely the generated answers are irrelevant to the original questions. This issue of off-topic answers accounts for approximately one-third of incorrect answers, yet remains underexplored despite its significance. To alleviate this issue, we propose the Discriminate->Re-Compose->Re- Solve->Re-Decompose (Dr3) mechanism. Specifically, the Discriminator leverages the intrinsic capabilities of LLMs to judge whether the generated answers are off-topic. In cases where an off-topic answer is detected, the Corrector performs step-wise revisions along the reversed reasoning chain (Re-Compose->Re-Solve->Re-Decompose) until the final answer becomes on-topic. Experimental results on the HotpotQA and 2WikiMultiHopQA datasets demonstrate that our Dr3 mechanism considerably reduces the occurrence of off-topic answers in ODMHQA by nearly 13%, improving the performance in Exact Match (EM) by nearly 3% compared to the baseline method without the Dr3 mechanism.

Making Pre-trained Language Models Great on Tabular Prediction

The transferability of deep neural networks (DNNs) has made significant progress in image and language processing. However, due to the heterogeneity among tables, such DNN bonus is still far from being well exploited on tabular data prediction (e.g., regression or classification tasks). Condensing knowledge from diverse domains, language models (LMs) possess the capability to comprehend feature names from various tables, potentially serving as versatile learners in transferring knowledge across distinct tables and diverse prediction tasks, but their discrete text representation space is inherently incompatible with numerical feature values in tables. In this paper, we present TP-BERTa, a specifically pre-trained LM for tabular data prediction. Concretely, a novel relative magnitude tokenization converts scalar numerical feature values to finely discrete, high-dimensional tokens, and an intra-feature attention approach integrates feature values with the corresponding feature names. Comprehensive experiments demonstrate that our pre-trained TP-BERTa leads the performance among tabular DNNs and is competitive with Gradient Boosted Decision Tree models in typical tabular data regime.

Generative AI for Controllable Protein Sequence Design: A Survey

The design of novel protein sequences with targeted functionalities underpins a central theme in protein engineering, impacting diverse fields such as drug discovery and enzymatic engineering. However, navigating this vast combinatorial search space remains a severe challenge due to time and financial constraints. This scenario is rapidly evolving as the transformative advancements in AI, particularly in the realm of generative models and optimization algorithms, have been propelling the protein design field towards an unprecedented revolution. In this survey, we systematically review recent advances in generative AI for controllable protein sequence design. To set the stage, we first outline the foundational tasks in protein sequence design in terms of the constraints involved and present key generative models and optimization algorithms. We then offer in-depth reviews of each design task and discuss the pertinent applications. Finally, we identify the unresolved challenges and highlight research opportunities that merit deeper exploration.

GCL: Gradient-Guided Contrastive Learning for Medical Image Segmentation with Multi-Perspective Meta Labels

Since annotating medical images for segmentation tasks commonly incurs expensive costs, it is highly desirable to design an annotation-efficient method to alleviate the annotation burden. Recently, contrastive learning has exhibited a great potential in learning robust representations to boost downstream tasks with limited labels. In medical imaging scenarios, ready-made meta labels (i.e., specific attribute information of medical images) inherently reveal semantic relationships among images, which have been used to define positive pairs in previous work. However, the multi-perspective semantics revealed by various meta labels are usually incompatible and can incur intractable "semantic contradiction" when combining different meta labels. In this paper, we tackle the issue of "semantic contradiction" in a gradient-guided manner using our proposed Gradient Mitigator method, which systematically unifies multi-perspective meta labels to enable a pre-trained model to attain a better high-level semantic recognition ability. Moreover, we emphasize that the fine-grained discrimination ability is vital for segmentation-oriented pre-training, and develop a novel method called Gradient Filter to dynamically screen pixel pairs with the most discriminating power based on the magnitude of gradients. Comprehensive experiments on four medical image segmentation datasets verify that our new method GCL: (1) learns informative image representations and considerably boosts segmentation performance with limited labels, and (2) shows promising generalizability on out-of-distribution datasets.

MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation

Molecular de novo design is a critical yet challenging task in scientific fields, aiming to design novel molecular structures with desired property profiles. Significant progress has been made by resorting to generative models for graphs. However, limited attention is paid to hierarchical generative models, which can exploit the inherent hierarchical structure (with rich semantic information) of the molecular graphs and generate complex molecules of larger size that we shall demonstrate to be difficult for most existing models. The primary challenge to hierarchical generation is the non-differentiable issue caused by the generation of intermediate discrete coarsened graph structures. To sidestep this issue, we cast the tricky hierarchical generation problem over discrete spaces as the reverse process of hierarchical representation learning and propose MolHF, a new hierarchical flow-based model that generates molecular graphs in a coarse-to-fine manner. Specifically, MolHF first generates bonds through a multi-scale architecture, then generates atoms based on the coarsened graph structure at each scale. We demonstrate that MolHF achieves state-of-the-art performance in random generation and property optimization, implying its high capacity to model data distribution. Furthermore, MolHF is the first flow-based model that can be applied to model larger molecules (polymer) with more than 100 heavy atoms. The code and models are available at https://github.com/violet-sto/MolHF.

PAniC-3D: Stylized Single-view 3D Reconstruction from Portraits of Anime Characters

We propose PAniC-3D, a system to reconstruct stylized 3D character heads directly from illustrated (p)ortraits of (ani)me (c)haracters. Our anime-style domain poses unique challenges to single-view reconstruction; compared to natural images of human heads, character portrait illustrations have hair and accessories with more complex and diverse geometry, and are shaded with non-photorealistic contour lines. In addition, there is a lack of both 3D model and portrait illustration data suitable to train and evaluate this ambiguous stylized reconstruction task. Facing these challenges, our proposed PAniC-3D architecture crosses the illustration-to-3D domain gap with a line-filling model, and represents sophisticated geometries with a volumetric radiance field. We train our system with two large new datasets (11.2k Vroid 3D models, 1k Vtuber portrait illustrations), and evaluate on a novel AnimeRecon benchmark of illustration-to-3D pairs. PAniC-3D significantly outperforms baseline methods, and provides data to establish the task of stylized reconstruction from portrait illustrations.

Sample-efficient Multi-objective Molecular Optimization with GFlowNets

Many crucial scientific problems involve designing novel molecules with desired properties, which can be formulated as an expensive black-box optimization problem over the discrete chemical space. Computational methods have achieved initial success but still struggle with simultaneously optimizing multiple competing properties in a sample-efficient manner. In this work, we propose a multi-objective Bayesian optimization (MOBO) algorithm leveraging the hypernetwork-based GFlowNets (HN-GFN) as an acquisition function optimizer, with the purpose of sampling a diverse batch of candidate molecular graphs from an approximate Pareto front. Using a single preference-conditioned hypernetwork, HN-GFN learns to explore various trade-offs between objectives. Inspired by reinforcement learning, we further propose a hindsight-like off-policy strategy to share high-performing molecules among different preferences in order to speed up learning for HN-GFN. Through synthetic experiments, we illustrate that HN-GFN has adequate capacity to generalize over preferences. Extensive experiments show that our framework outperforms the best baselines by a large margin in terms of hypervolume in various real-world MOBO settings.

Adversarial Open Domain Adaption for Sketch-to-Photo Synthesis

In this paper, we explore the open-domain sketch-to-photo translation, which aims to synthesize a realistic photo from a freehand sketch with its class label, even if the sketches of that class are missing in the training data. It is challenging due to the lack of training supervision and the large geometry distortion between the freehand sketch and photo domains. To synthesize the absent freehand sketches from photos, we propose a framework that jointly learns sketch-to-photo and photo-to-sketch generation. However, the generator trained from fake sketches might lead to unsatisfying results when dealing with sketches of missing classes, due to the domain gap between synthesized sketches and real ones. To alleviate this issue, we further propose a simple yet effective open-domain sampling and optimization strategy to "fool" the generator into treating fake sketches as real ones. Our method takes advantage of the learned sketch-to-photo and photo-to-sketch mapping of in-domain data and generalizes them to the open-domain classes. We validate our method on the Scribble and SketchyCOCO datasets. Compared with the recent competing methods, our approach shows impressive results in synthesizing realistic color, texture, and maintaining the geometric composition for various categories of open-domain sketches.

Anatomy-aware 3D Human Pose Estimation in Videos

In this work, we propose a new solution for 3D human pose estimation in videos. Instead of directly regressing the 3D joint locations, we draw inspiration from the human skeleton anatomy and decompose the task into bone direction prediction and bone length prediction, from which the 3D joint locations can be completely derived. Our motivation is the fact that the bone lengths of a human skeleton remain consistent across time. This promotes us to develop effective techniques to utilize global information across {\it all} the frames in a video for high-accuracy bone length prediction. Moreover, for the bone direction prediction network, we propose a fully-convolutional propagating architecture with long skip connections. Essentially, it predicts the directions of different bones hierarchically without using any time-consuming memory units (e.g. LSTM). A novel joint shift loss is further introduced to bridge the training of the bone length and bone direction prediction networks. Finally, we employ an implicit attention mechanism to feed the 2D keypoint visibility scores into the model as extra guidance, which significantly mitigates the depth ambiguity in many challenging poses. Our full model outperforms the previous best results on Human3.6M and MPI-INF-3DHP datasets, where comprehensive evaluation validates the effectiveness of our model.