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Significant scientific discoveries have driven the progress of human civilisation. The explosion of scientific literature and data has created information barriers across disciplines that have slowed the pace of scientific discovery. Large Language Models (LLMs) hold a wealth of global and interdisciplinary knowledge that promises to break down these information barriers and foster a new wave of scientific discovery. However, the potential of LLMs for scientific discovery has not been formally explored. In this paper, we start from investigating whether LLMs can propose scientific hypotheses. To this end, we construct a dataset consist of background knowledge and hypothesis pairs from biomedical literature. The dataset is divided into training, seen, and unseen test sets based on the publication date to control visibility. We subsequently evaluate the hypothesis generation capabilities of various top-tier instructed models in zero-shot, few-shot, and fine-tuning settings, including both closed and open-source LLMs. Additionally, we introduce an LLM-based multi-agent cooperative framework with different role designs and external tools to enhance the capabilities related to generating hypotheses. We also design four metrics through a comprehensive review to evaluate the generated hypotheses for both ChatGPT-based and human evaluations. Through experiments and analyses, we arrive at the following findings: 1) LLMs surprisingly generate untrained yet validated hypotheses from testing literature. 2) Increasing uncertainty facilitates candidate generation, potentially enhancing zero-shot hypothesis generation capabilities. These findings strongly support the potential of LLMs as catalysts for new scientific discoveries and guide further exploration.

The problem of Novel Class Discovery (NCD) consists in extracting knowledge from a labeled set of known classes to accurately partition an unlabeled set of novel classes. While NCD has recently received a lot of attention from the community, it is often solved on computer vision problems and under unrealistic conditions. In particular, the number of novel classes is usually assumed to be known in advance, and their labels are sometimes used to tune hyperparameters. Methods that rely on these assumptions are not applicable in real-world scenarios. In this work, we focus on solving NCD in tabular data when no prior knowledge of the novel classes is available. To this end, we propose to tune the hyperparameters of NCD methods by adapting the $k$-fold cross-validation process and hiding some of the known classes in each fold. Since we have found that methods with too many hyperparameters are likely to overfit these hidden classes, we define a simple deep NCD model. This method is composed of only the essential elements necessary for the NCD problem and performs impressively well under realistic conditions. Furthermore, we find that the latent space of this method can be used to reliably estimate the number of novel classes. Additionally, we adapt two unsupervised clustering algorithms ($k$-means and Spectral Clustering) to leverage the knowledge of the known classes. Extensive experiments are conducted on 7 tabular datasets and demonstrate the effectiveness of the proposed method and hyperparameter tuning process, and show that the NCD problem can be solved without relying on knowledge from the novel classes.

Deontological ethics, specifically understood through Immanuel Kant, provides a moral framework that emphasizes the importance of duties and principles, rather than the consequences of action. Understanding that despite the prominence of deontology, it is currently an overlooked approach in fairness metrics, this paper explores the compatibility of a Kantian deontological framework in fairness metrics, part of the AI alignment field. We revisit Kant's critique of utilitarianism, which is the primary approach in AI fairness metrics and argue that fairness principles should align with the Kantian deontological framework. By integrating Kantian ethics into AI alignment, we not only bring in a widely-accepted prominent moral theory but also strive for a more morally grounded AI landscape that better balances outcomes and procedures in pursuit of fairness and justice.

The dominant paradigm in 3D human pose estimation that lifts a 2D pose sequence to 3D heavily relies on long-term temporal clues (i.e., using a daunting number of video frames) for improved accuracy, which incurs performance saturation, intractable computation and the non-causal problem. This can be attributed to their inherent inability to perceive spatial context as plain 2D joint coordinates carry no visual cues. To address this issue, we propose a straightforward yet powerful solution: leveraging the readily available intermediate visual representations produced by off-the-shelf (pre-trained) 2D pose detectors -- no finetuning on the 3D task is even needed. The key observation is that, while the pose detector learns to localize 2D joints, such representations (e.g., feature maps) implicitly encode the joint-centric spatial context thanks to the regional operations in backbone networks. We design a simple baseline named Context-Aware PoseFormer to showcase its effectiveness. Without access to any temporal information, the proposed method significantly outperforms its context-agnostic counterpart, PoseFormer, and other state-of-the-art methods using up to hundreds of video frames regarding both speed and precision. Project page: //qitaozhao.github.io/ContextAware-PoseFormer

We present an unbiased method for Bayesian posterior means based on kinetic Langevin dynamics that combines advanced splitting methods with enhanced gradient approximations. Our approach avoids Metropolis correction by coupling Markov chains at different discretization levels in a multilevel Monte Carlo approach. Theoretical analysis demonstrates that our proposed estimator is unbiased, attains finite variance, and satisfies a central limit theorem. It can achieve accuracy $\epsilon>0$ for estimating expectations of Lipschitz functions in $d$ dimensions with $\mathcal{O}(d^{1/4}\epsilon^{-2})$ expected gradient evaluations, without assuming warm start. We exhibit similar bounds using both approximate and stochastic gradients, and our method's computational cost is shown to scale logarithmically with the size of the dataset. The proposed method is tested using a multinomial regression problem on the MNIST dataset and a Poisson regression model for soccer scores. Experiments indicate that the number of gradient evaluations per effective sample is independent of dimension, even when using inexact gradients. For product distributions, we give dimension-independent variance bounds. Our results demonstrate that the unbiased algorithm we present can be much more efficient than the ``gold-standard" randomized Hamiltonian Monte Carlo.

The monograph discusses certain aspects of modern real-world problems facing humanity, which are much more challenging than scientific ones. Modern science is unable to solve them in a fundamental way. Vernadsky's noosphere thesis, in fact, appeals to the scientific worldview that needs to be built in a way that overcomes the interdisciplinary barriers and increases the effectiveness of interdisciplinary interaction and modern science overall. We are talking about the general transdisciplinary knowledge. In world practice, there is still no systematic methodology and a specific form of generally accepted valid scientific theory that would provide transdisciplinary knowledge. Non-linear interdisciplinary interaction is the standard of evolution of modern science. At the same time, a new transdisciplinary theory (domain of scientific research) is being de facto created and the process is repeated many times: from an individual or group of disciplines, through interdisciplinary interaction, in a direction that brings us closer to creating a holistic general scientific worldview.

Recent contrastive representation learning methods rely on estimating mutual information (MI) between multiple views of an underlying context. E.g., we can derive multiple views of a given image by applying data augmentation, or we can split a sequence into views comprising the past and future of some step in the sequence. Contrastive lower bounds on MI are easy to optimize, but have a strong underestimation bias when estimating large amounts of MI. We propose decomposing the full MI estimation problem into a sum of smaller estimation problems by splitting one of the views into progressively more informed subviews and by applying the chain rule on MI between the decomposed views. This expression contains a sum of unconditional and conditional MI terms, each measuring modest chunks of the total MI, which facilitates approximation via contrastive bounds. To maximize the sum, we formulate a contrastive lower bound on the conditional MI which can be approximated efficiently. We refer to our general approach as Decomposed Estimation of Mutual Information (DEMI). We show that DEMI can capture a larger amount of MI than standard non-decomposed contrastive bounds in a synthetic setting, and learns better representations in a vision domain and for dialogue generation.

We consider the problem of explaining the predictions of graph neural networks (GNNs), which otherwise are considered as black boxes. Existing methods invariably focus on explaining the importance of graph nodes or edges but ignore the substructures of graphs, which are more intuitive and human-intelligible. In this work, we propose a novel method, known as SubgraphX, to explain GNNs by identifying important subgraphs. Given a trained GNN model and an input graph, our SubgraphX explains its predictions by efficiently exploring different subgraphs with Monte Carlo tree search. To make the tree search more effective, we propose to use Shapley values as a measure of subgraph importance, which can also capture the interactions among different subgraphs. To expedite computations, we propose efficient approximation schemes to compute Shapley values for graph data. Our work represents the first attempt to explain GNNs via identifying subgraphs explicitly and directly. Experimental results show that our SubgraphX achieves significantly improved explanations, while keeping computations at a reasonable level.

Weakly supervised phrase grounding aims at learning region-phrase correspondences using only image-sentence pairs. A major challenge thus lies in the missing links between image regions and sentence phrases during training. To address this challenge, we leverage a generic object detector at training time, and propose a contrastive learning framework that accounts for both region-phrase and image-sentence matching. Our core innovation is the learning of a region-phrase score function, based on which an image-sentence score function is further constructed. Importantly, our region-phrase score function is learned by distilling from soft matching scores between the detected object class names and candidate phrases within an image-sentence pair, while the image-sentence score function is supervised by ground-truth image-sentence pairs. The design of such score functions removes the need of object detection at test time, thereby significantly reducing the inference cost. Without bells and whistles, our approach achieves state-of-the-art results on the task of visual phrase grounding, surpassing previous methods that require expensive object detectors at test time.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.