Molecular fingerprints are widely used for predicting chemical properties, and selecting appropriate fingerprints is important. We generate new fingerprints based on the assumption that a performance of prediction using a more effective fingerprint is better. We generate effective interaction fingerprints that are the product of multiple base fingerprints. It is difficult to evaluate all combinations of interaction fingerprints because of computational limitations. Against this problem, we transform a problem of searching more effective interaction fingerprints into a quadratic unconstrained binary optimization problem. In this study, we found effective interaction fingerprints using QM9 dataset.

Graph search planning algorithms for navigation typically rely heavily on heuristics to efficiently plan paths. As a result, while such approaches require no training phase and can directly plan long horizon paths, they often require careful hand designing of informative heuristic functions. Recent works have started bypassing hand designed heuristics by using machine learning to learn heuristic functions that guide the search algorithm. While these methods can learn complex heuristic functions from raw input, they i) require a significant training phase and ii) do not generalize well to new maps and longer horizon paths. Our contribution is showing that instead of learning a global heuristic estimate, we can define and learn local heuristics which results in a significantly smaller learning problem and improves generalization. We show that using such local heuristics can reduce node expansions by 2-20x while maintaining bounded suboptimality, are easy to train, and generalize to new maps & long horizon plans.

Partially Observable Monte Carlo Planning (POMCP) is an efficient solver for Partially Observable Markov Decision Processes (POMDPs). It allows scaling to large state spaces by computing an approximation of the optimal policy locally and online, using a Monte Carlo Tree Search based strategy. However, POMCP suffers from sparse reward function, namely, rewards achieved only when the final goal is reached, particularly in environments with large state spaces and long horizons. Recently, logic specifications have been integrated into POMCP to guide exploration and to satisfy safety requirements. However, such policy-related rules require manual definition by domain experts, especially in real-world scenarios. In this paper, we use inductive logic programming to learn logic specifications from traces of POMCP executions, i.e., sets of belief-action pairs generated by the planner. Specifically, we learn rules expressed in the paradigm of answer set programming. We then integrate them inside POMCP to provide soft policy bias toward promising actions. In the context of two benchmark scenarios, rocksample and battery, we show that the integration of learned rules from small task instances can improve performance with fewer Monte Carlo simulations and in larger task instances. We make our modified version of POMCP publicly available at https://github.com/GiuMaz/pomcp_clingo.git.

In this paper, we approach the problem of optimizing blackbox functions over large hybrid search spaces consisting of both combinatorial and continuous parameters. We demonstrate that previous evolutionary algorithms which rely on mutation-based approaches, while flexible over combinatorial spaces, suffer from a curse of dimensionality in high dimensional continuous spaces both theoretically and empirically, which thus limits their scope over hybrid search spaces as well. In order to combat this curse, we propose ES-ENAS, a simple and modular joint optimization procedure combining the class of sample-efficient smoothed gradient techniques, commonly known as Evolutionary Strategies (ES), with combinatorial optimizers in a highly scalable and intuitive way, inspired by the one-shot or supernet paradigm introduced in Efficient Neural Architecture Search (ENAS). By doing so, we achieve significantly more sample efficiency, which we empirically demonstrate over synthetic benchmarks, and are further able to apply ES-ENAS for architecture search over popular RL benchmarks.

Automatic radiology report summarization is a crucial clinical task, whose key challenge is to maintain factual accuracy between produced summaries and ground truth radiology findings. Existing research adopts reinforcement learning to directly optimize factual consistency metrics such as CheXBert or RadGraph score. However, their decoding method using greedy search or beam search considers no factual consistency when picking the optimal candidate, leading to limited factual consistency improvement. To address it, we propose a novel second-stage summarizing approach FactReranker, the first attempt that learns to choose the best summary from all candidates based on their estimated factual consistency score. We propose to extract medical facts of the input medical report, its gold summary, and candidate summaries based on the RadGraph schema and design the fact-guided reranker to efficiently incorporate the extracted medical facts for selecting the optimal summary. We decompose the fact-guided reranker into the factual knowledge graph generation and the factual scorer, which allows the reranker to model the mapping between the medical facts of the input text and its gold summary, thus can select the optimal summary even the gold summary can't be observed during inference. We also present a fact-based ranking metric (RadMRR) for measuring the ability of the reranker on selecting factual consistent candidates. Experimental results on two benchmark datasets demonstrate the superiority of our method in generating summaries with higher factual consistency scores when compared with existing methods.

Generation of pseudo-code descriptions of legacy source code for software maintenance is a manually intensive task. Recent encoder-decoder language models have shown promise for automating pseudo-code generation for high resource programming languages such as C++, but are heavily reliant on the availability of a large code-pseudocode corpus. Soliciting such pseudocode annotations for codes written in legacy programming languages (PL) is a time consuming and costly affair requiring a thorough understanding of the source PL. In this paper, we focus on transferring the knowledge acquired by the code-to-pseudocode neural model trained on a high resource PL (C++) using parallel code-pseudocode data. We aim to transfer this knowledge to a legacy PL (C) with no PL-pseudocode parallel data for training. To achieve this, we utilize an Iterative Back Translation (IBT) approach with a novel test-cases based filtration strategy, to adapt the trained C++-to-pseudocode model to C-to-pseudocode model. We observe an improvement of 23.27% in the success rate of the generated C codes through back translation, over the successive IBT iteration, illustrating the efficacy of our approach.

Formally verifying software properties is a highly desirable but labor-intensive task. Recent work has developed methods to automate formal verification using proof assistants, such as Coq and Isabelle/HOL, e.g., by training a model to predict one proof step at a time, and using that model to search through the space of possible proofs. This paper introduces a new method to automate formal verification: We use large language models, trained on natural language text and code and fine-tuned on proofs, to generate whole proofs for theorems at once, rather than one step at a time. We combine this proof generation model with a fine-tuned repair model to repair generated proofs, further increasing proving power. As its main contributions, this paper demonstrates for the first time that: (1) Whole-proof generation using transformers is possible and is as effective as search-based techniques without requiring costly search. (2) Giving the learned model additional context, such as a prior failed proof attempt and the ensuing error message, results in proof repair and further improves automated proof generation. (3) We establish a new state of the art for fully automated proof synthesis. We reify our method in a prototype, Baldur, and evaluate it on a benchmark of 6,336 Isabelle/HOL theorems and their proofs. In addition to empirically showing the effectiveness of whole-proof generation, repair, and added context, we show that Baldur improves on the state-of-the-art tool, Thor, by automatically generating proofs for an additional 8.7% of the theorems. Together, Baldur and Thor can prove 65.7% of the theorems fully automatically. This paper paves the way for new research into using large language models for automating formal verification.

Flexible duplex networks allow users to dynamically employ uplink and downlink channels without static time scheduling, thereby utilizing the network resources efficiently. This work investigates the sum-rate maximization of flexible duplex networks. In particular, we consider a network with pairwise-fixed communication links. Corresponding combinatorial optimization is a non-deterministic polynomial (NP)-hard without a closed-form solution. In this respect, the existing heuristics entail high computational complexity, raising a scalability issue in large networks. Motivated by the recent success of Graph Neural Networks (GNNs) in solving NP-hard wireless resource management problems, we propose a novel GNN architecture, named Flex-Net, to jointly optimize the communication direction and transmission power. The proposed GNN produces near-optimal performance meanwhile maintaining a low computational complexity compared to the most commonly used techniques. Furthermore, our numerical results shed light on the advantages of using GNNs in terms of sample complexity, scalability, and generalization capability.

We tackle the problem of automatic generation of computer programs from a few pairs of input-output examples. The starting point of this work is the observation that in many applications a solution program must use external knowledge not present in the examples: we call such programs knowledge-powered since they can refer to information collected from a knowledge graph such as Wikipedia. This paper makes a first step towards knowledge-powered program synthesis. We present WikiCoder, a system building upon state of the art machine-learned program synthesizers and integrating knowledge graphs. We evaluate it to show its wide applicability over different domains and discuss its limitations. WikiCoder solves tasks that no program synthesizers were able to solve before thanks to the use of knowledge graphs, while integrating with recent developments in the field to operate at scale.

The advent of AlphaGo and its successors marked the beginning of a new paradigm in playing games using artificial intelligence. This was achieved by combining Monte Carlo tree search, a planning procedure, and deep learning. While the impact on the domain of games has been undeniable, it is less clear how useful similar approaches are in applications beyond games and how they need to be adapted from the original methodology. We review 129 peer-reviewed articles detailing the application of neural Monte Carlo tree search methods in domains other than games. Our goal is to systematically assess how such methods are structured in practice and if their success can be extended to other domains. We find applications in a variety of domains, many distinct ways of guiding the tree search using learned policy and value functions, and various training methods. Our review maps the current landscape of algorithms in the family of neural monte carlo tree search as they are applied to practical problems, which is a first step towards a more principled way of designing such algorithms for specific problems and their requirements.