Reconstructing observed images from fMRI brain recordings is challenging. Unfortunately, acquiring sufficient "labeled" pairs of {Image, fMRI} (i.e., images with their corresponding fMRI responses) to span the huge space of natural images is prohibitive for many reasons. We present a novel approach which, in addition to the scarce labeled data (training pairs), allows to train fMRI-to-image reconstruction networks also on "unlabeled" data (i.e., images without fMRI recording, and fMRI recording without images). The proposed model utilizes both an Encoder network (image-to-fMRI) and a Decoder network (fMRI-to-image). Concatenating these two networks back-to-back (Encoder-Decoder & Decoder-Encoder) allows augmenting the training with both types of unlabeled data. Importantly, it allows training on the unlabeled test-fMRI data.

Neural Information Processing Systems http://nips.cc/

Unsupervised learning of latent variable models (LVMs) is widely used to represent data in machine learning. When such models reflect the ground truth factors and the mechanisms mapping them to observations, there is reason to expect that they allow generalization in downstream tasks. It is however well known that such identifiability guaranties are typically not achievable without putting constraints on the model class. This is notably the case for nonlinear Independent Component Analysis, in which the LVM maps statistically independent variables to observations via a deterministic nonlinear function. Several families of spurious solutions fitting perfectly the data, but that do not correspond to the ground truth factors can be constructed in generic settings. However, recent work suggests that constraining the function class of such models may promote identifiability. Specifically, function classes with constraints on their partial derivatives, gathered in the Jacobian matrix, have been proposed, such as orthogonal coordinate transformations (OCT), which impose orthogonality of the Jacobian columns. In the present work, we prove that a subclass of these transformations, conformal maps, is identifiable and provide novel theoretical results suggesting that OCTs have properties that prevent families of spurious solutions to spoil identifiability in a generic setting.

Unsupervised learning of latent variable models (LVMs) is widely used to represent data in machine learning. When such models reflect the ground truth factors and the mechanisms mapping them to observations, there is reason to expect that they allow generalization in downstream tasks. It is however well known that such identifiability guaranties are typically not achievable without putting constraints on the model class. This is notably the case for nonlinear Independent Component Analysis, in which the LVM maps statistically independent variables to observations via a deterministic nonlinear function. Several families of spurious solutions fitting perfectly the data, but that do not correspond to the ground truth factors can be constructed in generic settings. However, recent work suggests that constraining the function class of such models may promote identifiability. Specifically, function classes with constraints on their partial derivatives, gathered in the Jacobian matrix, have been proposed, such as orthogonal coordinate transformations (OCT), which impose orthogonality of the Jacobian columns. In the present work, we prove that a subclass of these transformations, conformal maps, is identifiable and provide novel theoretical results suggesting that OCTs have properties that prevent families of spurious solutions to spoil identifiability in a generic setting.

We propose a new approach to model and learn, without manual supervision, the symmetries of natural objects, such as faces or flowers, given only images as input. It is well known that objects that have a symmetric structure do not usually result in symmetric images due to articulation and perspective effects. This is often tackled by seeking the intrinsic symmetries of the underlying 3D shape, which is very difficult to do when the latter cannot be recovered reliably from data. We show that, if only raw images are given, it is possible to look instead for symmetries in the space of object deformations. We can then learn symmetries from an unstructured collection of images of the object as an extension of the recently-introduced object frame representation, modified so that object symmetries reduce to the obvious symmetry groups in the normalized space. We also show that our formulation provides an explanation of the ambiguities that arise in recovering the pose of symmetric objects from their shape or images and we provide a way of discounting such ambiguities in learning.

A Margin Generative Adversarial Network (MarginGAN) is proposed for semisupervised learning problems. Like Triple-GAN, the proposed MarginGAN consists of three components--a generator, a discriminator and a classifier, among which two forms of adversarial training arise. The discriminator is trained as usual to distinguish real examples from fake examples produced by the generator. The new feature is that the classifier attempts to increase the margin of real examples and to decrease the margin of fake examples. On the contrary, the purpose of the generator is yielding realistic and large-margin examples in order to fool the discriminator and the classifier simultaneously. Pseudo labels are used for generated and unlabeled examples in training. Our method is motivated by the success of large-margin classifiers and the recent viewpoint that good semi-supervised learning requires a "bad" GAN. Experiments on benchmark datasets testify that MarginGAN is orthogonal to several state-of-the-art methods, offering improved error rates and shorter training time as well.

In this paper, we leverage generative adversarial networks (GANs) to derive an effective algorithm LLP-GAN for learning from label proportions (LLP), where only the bag-level proportional information in labels is available. Endowed with end-to-end structure, LLP-GAN performs approximation in the light of an adversarial learning mechanism, without imposing restricted assumptions on distribution. Accordingly, we can directly induce the final instance-level classifier upon the discriminator. Under mild assumptions, we give the explicit generative representation and prove the global optimality for LLP-GAN. Additionally, compared with existing methods, our work empowers LLP solver with capable scalability inheriting from deep models. Several experiments on benchmark datasets demonstrate vivid advantages of the proposed approach.

Thirdly, most LLP methods assume that the bags are i.i.d., which cannot sufficiently

Virtual Screening is an essential technique in the early phases of drug discovery, aimed at identifying promising drug candidates from vast molecular libraries. Recently, ligand-based virtual screening has garnered significant attention due to its efficacy in conducting extensive database screenings without relying on specific protein-binding site information. Obtaining binding affinity data for complexes is highly expensive, resulting in a limited amount of available data that covers a relatively small chemical space. Moreover, these datasets contain a significant amount of inconsistent noise. It is challenging to identify an inductive bias that consistently maintains the integrity of molecular activity during data augmentation. To tackle these challenges, we propose S-MolSearch, the first framework to our knowledge, that leverages molecular 3D information and affinity information in semi-supervised contrastive learning for ligand-based virtual screening. Drawing on the principles of inverse optimal transport, S-MolSearch efficiently processes both labeled and unlabeled data, training molecular structural encoders while generating soft labels for the unlabeled data. This design allows S-MolSearch to adaptively utilize unlabeled data within the learning process. Empirically, S-MolSearch demonstrates superior performance on widely-used benchmarks LIT-PCBA and DUD-E.

The seeded Watershed algorithm / minimax semi-supervised learning on a graph computes a minimum spanning forest which connects every pixel / unlabeled node to a seed / labeled node. We propose instead to consider all possible spanning forests and calculate, for every node, the probability of sampling a forest connecting a certain seed with that node.