Amplifying Exploration in Monte-Carlo Tree Search by Focusing on the Unknown

Monte-Carlo tree search (MCTS) is an effective anytime algorithm with a vast amount of applications. It strategically allocates computational resources to focus on promising segments of the search tree, making it a very attractive search algorithm in large search spaces. However, it often expends its limited resources on reevaluating previously explored regions when they remain the most promising path. Our proposed methodology, denoted as AmEx-MCTS, solves this problem by introducing a novel MCTS formulation. Central to AmEx-MCTS is the decoupling of value updates, visit count updates, and the selected path during the tree search, thereby enabling the exclusion of already explored subtrees or leaves. This segregation preserves the utility of visit counts for both exploration-exploitation balancing and quality metrics within MCTS. The resultant augmentation facilitates in a considerably broader search using identical computational resources, preserving the essential characteristics of MCTS. The expanded coverage not only yields more precise estimations but also proves instrumental in larger and more complex problems. Our empirical evaluation demonstrates the superior performance of AmEx-MCTS, surpassing classical MCTS and related approaches by a substantial margin.

Peer Learning: Learning Complex Policies in Groups from Scratch via Action Recommendations

Peer learning is a novel high-level reinforcement learning framework for agents learning in groups. While standard reinforcement learning trains an individual agent in trial-and-error fashion, all on its own, peer learning addresses a related setting in which a group of agents, i.e., peers, learns to master a task simultaneously together from scratch. Peers are allowed to communicate only about their own states and actions recommended by others: "What would you do in my situation?". Our motivation is to study the learning behavior of these agents. We formalize the teacher selection process in the action advice setting as a multi-armed bandit problem and therefore highlight the need for exploration. Eventually, we analyze the learning behavior of the peers and observe their ability to rank the agents' performance within the study group and understand which agents give reliable advice. Further, we compare peer learning with single agent learning and a state-of-the-art action advice baseline. We show that peer learning is able to outperform single-agent learning and the baseline in several challenging discrete and continuous OpenAI Gym domains. Doing so, we also show that within such a framework complex policies from action recommendations beyond discrete action spaces can evolve.

Automated Scientific Discovery: From Equation Discovery to Autonomous Discovery Systems

The paper surveys automated scientific discovery, from equation discovery and symbolic regression to autonomous discovery systems and agents. It discusses the individual approaches from a "big picture" perspective and in context, but also discusses open issues and recent topics like the various roles of deep neural networks in this area, aiding in the discovery of human-interpretable knowledge. Further, we will present closed-loop scientific discovery systems, starting with the pioneering work on the Adam system up to current efforts in fields from material science to astronomy. Finally, we will elaborate on autonomy from a machine learning perspective, but also in analogy to the autonomy levels in autonomous driving. The maximal level, level five, is defined to require no human intervention at all in the production of scientific knowledge. Achieving this is one step towards solving the Nobel Turing Grand Challenge to develop AI Scientists: AI systems capable of making Nobel-quality scientific discoveries highly autonomously at a level comparable, and possibly superior, to the best human scientists by 2050.

Neural RELAGGS

Multi-relational databases are the basis of most consolidated data collections in science and industry today. Most learning and mining algorithms, however, require data to be represented in a propositional form. While there is a variety of specialized machine learning algorithms that can operate directly on multi-relational data sets, propositionalization algorithms transform multi-relational databases into propositional data sets, thereby allowing the application of traditional machine learning and data mining algorithms without their modification. One prominent propositionalization algorithm is RELAGGS by Krogel and Wrobel, which transforms the data by nested aggregations. We propose a new neural network based algorithm in the spirit of RELAGGS that employs trainable composite aggregate functions instead of the static aggregate functions used in the original approach. In this way, we can jointly train the propositionalization with the prediction model, or, alternatively, use the learned aggegrations as embeddings in other algorithms. We demonstrate the increased predictive performance by comparing N-RELAGGS with RELAGGS and multiple other state-of-the-art algorithms.

A Fair Experimental Comparison of Neural Network Architectures for Latent Representations of Multi-Omics for Drug Response Prediction

Recent years have seen a surge of novel neural network architectures for the integration of multi-omics data for prediction. Most of the architectures include either encoders alone or encoders and decoders, i.e., autoencoders of various sorts, to transform multi-omics data into latent representations. One important parameter is the depth of integration: the point at which the latent representations are computed or merged, which can be either early, intermediate, or late. The literature on integration methods is growing steadily, however, close to nothing is known about the relative performance of these methods under fair experimental conditions and under consideration of different use cases. We developed a comparison framework that trains and optimizes multi-omics integration methods under equal conditions. We incorporated early integration and four recently published deep learning methods: MOLI, Super.FELT, OmiEmbed, and MOMA. Further, we devised a novel method, Omics Stacking, that combines the advantages of intermediate and late integration. Experiments were conducted on a public drug response data set with multiple omics data (somatic point mutations, somatic copy number profiles and gene expression profiles) that was obtained from cell lines, patient-derived xenografts, and patient samples. Our experiments confirmed that early integration has the lowest predictive performance. Overall, architectures that integrate triplet loss achieved the best results. Statistical differences can, overall, rarely be observed, however, in terms of the average ranks of methods, Super.FELT is consistently performing best in a cross-validation setting and Omics Stacking best in an external test set setting. The source code of all experiments is available under \url{https://github.com/kramerlab/Multi-Omics_analysis}

Invariant Representations with Stochastically Quantized Neural Networks

Representation learning algorithms offer the opportunity to learn invariant representations of the input data with regard to nuisance factors. Many authors have leveraged such strategies to learn fair representations, i.e., vectors where information about sensitive attributes is removed. These methods are attractive as they may be interpreted as minimizing the mutual information between a neural layer's activations and a sensitive attribute. However, the theoretical grounding of such methods relies either on the computation of infinitely accurate adversaries or on minimizing a variational upper bound of a mutual information estimate. In this paper, we propose a methodology for direct computation of the mutual information between a neural layer and a sensitive attribute. We employ stochastically-activated binary neural networks, which lets us treat neurons as random variables. We are then able to compute (not bound) the mutual information between a layer and a sensitive attribute and use this information as a regularization factor during gradient descent. We show that this method compares favorably with the state of the art in fair representation learning and that the learned representations display a higher level of invariance compared to full-precision neural networks.

Fair Interpretable Representation Learning with Correction Vectors

Neural network architectures have been extensively employed in the fair representation learning setting, where the objective is to learn a new representation for a given vector which is independent of sensitive information. Various representation debiasing techniques have been proposed in the literature. However, as neural networks are inherently opaque, these methods are hard to comprehend, which limits their usefulness. We propose a new framework for fair representation learning that is centered around the learning of "correction vectors", which have the same dimensionality as the given data vectors. Correction vectors may be computed either explicitly via architectural constraints or implicitly by training an invertible model based on Normalizing Flows. We show experimentally that several fair representation learning models constrained in such a way do not exhibit losses in ranking or classification performance. Furthermore, we demonstrate that state-of-the-art results can be achieved by the invertible model. Finally, we discuss the law standing of our methodology in light of recent legislation in the European Union.

Fair Interpretable Learning via Correction Vectors

Neural network architectures have been extensively employed in the fair representation learning setting, where the objective is to learn a new representation for a given vector which is independent of sensitive information. Various "representation debiasing" techniques have been proposed in the literature. However, as neural networks are inherently opaque, these methods are hard to comprehend, which limits their usefulness. We propose a new framework for fair representation learning which is centered around the learning of "correction vectors", which have the same dimensionality as the given data vectors. The corrections are then simply summed up to the original features, and can therefore be analyzed as an explicit penalty or bonus to each feature. We show experimentally that a fair representation learning problem constrained in such a way does not impact performance.

Fair Group-Shared Representations with Normalizing Flows

The issue of fairness in machine learning stems from the fact that historical data often displays biases against specific groups of people which have been underprivileged in the recent past, or still are. In this context, one of the possible approaches is to employ fair representation learning algorithms which are able to remove biases from data, making groups statistically indistinguishable. In this paper, we instead develop a fair representation learning algorithm which is able to map individuals belonging to different groups in a single group. This is made possible by training a pair of Normalizing Flow models and constraining them to not remove information about the ground truth by training a ranking or classification model on top of them. The overall, ``chained'' model is invertible and has a tractable Jacobian, which allows to relate together the probability densities for different groups and ``translate'' individuals from one group to another. We show experimentally that our methodology is competitive with other fair representation learning algorithms. Furthermore, our algorithm achieves stronger invariance w.r.t. the sensitive attribute.

Fast Private Parameter Learning and Evaluation for Sum-Product Networks

A sum-product network (SPN) is a graphical model that allows several types of inferences to be drawn efficiently. There are two types of learning for SPNs: Learning the architecture of the model, and learning the parameters. In this paper, we tackle the second problem: We show how to learn the weights for the sum nodes, assuming the architecture is fixed, and the data is horizontally partitioned between multiple parties. The computations will preserve the privacy of each participant. Furthermore, we will use secret sharing instead of (homomorphic) encryption, which allows fast computations and requires little computational resources. To this end, we use a novel integer division to compute approximate real divisions. We also show how simple and private evaluations can be performed using the learned SPN.