MEGAN models chemical reactions as graph edits, improving synthesis planning.
problem Generating and predicting chemical reactions under constraints.
method End-to-end encoder-decoder neural model inspired by arrow pushing formalism.
result State-of-the-art accuracy in standard benchmarks for retrosynthesis prediction.
Auto-decoder synthesizes graphs from latent codes.
problem Creating new graph structures from specified distributions.
method Generative model learns latent codes from empirical distribution. Self-attention identifies likely connectivity patterns. Graph-based normalizing flows sample latent codes.
result Model outperforms state of the art by 1.5x in accuracy and 2x in speed.
AI learns to design chemical processes efficiently.
problem Designing efficient chemical processes.
method Hierarchical reinforcement learning and graph neural networks.
result Quick learning in various decision spaces.
CSLVAE generates large chemical libraries efficiently.
problem Navigating ultra-large combinatorial synthesis libraries.
method Hierarchically-organized database with molecular encoder and decoder.
result Generates valid molecular graphs without autoregression.
Paper introduces a graph-based approach for retrosynthesis prediction.
problem Predicting precursor molecules for target molecules in organic synthesis.
method Graph-based approach that predicts graph edits and synthons expansion.
result Achieves top-1 accuracy of 53.7%.
Graph-based approach repairs programs from diagnostic feedback.
problem Learning to repair programs from limited labeled data and compiler error messages.
method Introduces program-feedback graph and graph neural network for reasoning, and self-supervised learning with unlabeled programs.
result DrRepair significantly outperforms prior work, achieving high repair rates.
This work analyzes SGGMs, offering convergence insights and practical design tips.
problem Theoretical convergence analysis for SGGMs with a system of coupled SDEs.
method Non-asymptotic convergence analysis for three graph generation paradigms.
result Unique factors affecting convergence in SGGMs and practical hyperparameter selection.
BERT learns molecular substructures for chemistry problems.
problem Predicting chemical properties and synthesizing molecules.
method Transformer-based BERT model on molecule string representations, attention visualization.
result BERT learns to represent functional groups and atoms for various chemical properties.
Tree-based synthesis improves forecast accuracy in GDP and inflation.
problem Improving forecast accuracy in GDP and inflation.
method Developed a nonparametric synthesis function using regression trees.
result Tree-based synthesis leads to improved forecast accuracy.
G2Gs transforms target molecules into reactants without templates, improving accuracy.
problem Predicting retrosynthesis from target molecules efficiently and accurately.
method Transforming target molecular graphs into reactant graphs via variational graph translation.
result G2Gs achieves top-1 accuracy close to state-of-the-art template-based methods.
Deep generative models for graph-structured data offer a new angle on the problem of chemical synthesis: by optimizing differentiable models that directly generate molecular graphs, it is possible to side-step expensive search procedures in the discrete and vast space of chemical structures. We introduce MolGAN, an imp…
SED integrates synthesis, execution, and debugging for neural program synthesis.
problem Challenges in synthesizing complex programs that match specifications.
method SED combines synthesis, execution, and debugging to improve neural program generation.
result SED reduces error rates and outperforms standard decoding methods.
The recent success of raw audio waveform synthesis models like WaveNet motivates a new approach for music synthesis, in which the entire process --- creating audio samples from a score and instrument information --- is modeled using generative neural networks. This paper describes a neural music synthesis model with fl…
Improved method for unbiased causal discovery in presence of unobserved confounding.
problem Unbiased data synthesis for causal discovery algorithms in the presence of unobserved confounding.
method Explicit block-hierarchical ancestral sampling to address limitations of implicit parameterization.
result Our approach fully covers the space of causal models, including those generated by implicit parameterization.
The discovery of processes for the synthesis of new materials involves many decisions about process design, operation, and material properties. Experimentation is crucial but as complexity increases, exploration of variables can become impractical using traditional combinatorial approaches. We describe an iterative met…
Transformer adapts to graphs with adaptive attention and auto-regressive decoding.
problem Transformers struggle with graph data due to non-sequential nature.
method Proposes GRAT, a Transformer variant with adaptive attention and auto-regressive decoding.
result GRAT achieves state-of-the-art performance on molecule property predictions and generation tasks.
A neural program synthesis method with iterative fix operations.
problem Creating correct programs from input-output examples.
method Combines encoder-decoder synthesis with a differentiable fixer.
result Improves synthesis accuracy by reducing discrepancies between outputs and desired outputs.
New approach generates better synthetic data for neural program synthesis.
problem Current approaches to neural program synthesis generalize poorly to real data.
method Adversarial approach to control synthetic data distributions.
result Proposed method outperforms current approaches.
We prove that spherical spectral analysis and synthesis hold in Damek-Ricci spaces and derive two-radius theorems.
Inverse Drum Machine separates drum mixes using transcription and synthesis.
problem Separating individual drum tracks from mixed recordings.
method Analysis-by-synthesis framework combining deep learning and automatic transcription.
result Separation quality comparable to supervised methods requiring isolated stems.
A new DDPM for link prediction using sub-graph likelihood estimation.
problem Link prediction in graph domains.
method Sub-graph based diffusion model with DDPMs, decomposing likelihood estimation.
result Our model achieves superior performance in link prediction across various datasets.
Language models predict inorganic synthesis conditions and temperatures.
problem Limited data and heuristic approaches constrain inorganic synthesis planning.
method Language models without fine-tuning predict precursor conditions and temperatures.
result Language models achieve high accuracy in predicting synthesis conditions and temperatures.
Programming-by-example (PBE) is a synthesis paradigm that allows users to generate functions by simply providing input-output examples. While a promising interaction paradigm, synthesis is still too slow for realtime interaction and more widespread adoption. Existing approaches to PBE synthesis have used automated reas…
CrossBeam learns to search more efficiently in program synthesis.
problem Efficiently searching through vast program spaces.
method Trains a neural model to guide program synthesis, combining previously explored programs.
result CrossBeam explores much smaller portions of the program space compared to state-of-the-art methods.
Heterogeneous GNN improves species distribution modeling.
problem Predicting species occurrences and habitat suitability using environmental factors.
method Graph Neural Networks (GNN) for presence-only species distribution modeling.
result Heterogeneous GNN model outperforms single-species SDMs and baseline models.
Detecting the Maximum Common Subgraph (MCS) between two input graphs is fundamental for applications in drug synthesis, malware detection, cloud computing, etc. However, MCS computation is NP-hard, and state-of-the-art MCS solvers rely on heuristic search algorithms which in practice cannot find good solution for large…
Vulnerability identification is crucial to protect the software systems from attacks for cyber security. It is especially important to localize the vulnerable functions among the source code to facilitate the fix. However, it is a challenging and tedious process, and also requires specialized security expertise. Inspir…
We propose a framework for synthesis of geological images based on an exemplar image. We synthesize new realizations such that the discrepancy in the patch distribution between the realizations and the exemplar image is minimized. Such discrepancy is quantified using a kernel method for two-sample test called maximum m…
BOiLS optimizes circuit quality using Bayesian optimization.
problem Optimizing circuits with complex search spaces.
method Adapting Bayesian optimization to logic synthesis, using Gaussian process kernels and trust-region constrained acquisitions.
result Demonstrated superior performance in sample efficiency and QoR values.
AutoDiff combines auto-encoder and diffusion model for realistic tabular data synthesis.
problem Generating realistic synthetic tabular data with heterogeneous features.
method Employing auto-encoder architecture to handle tabular data's complexity.
result Synthetic tables from AutoDiff show good statistical fidelity and perform well in machine learning tasks.
Coupling the high-fidelity generation capabilities of label-conditional image synthesis methods with the flexibility of unconditional generative models, we propose a semantic bottleneck GAN model for unconditional synthesis of complex scenes. We assume pixel-wise segmentation labels are available during training and us…
Power system studies require the topological structures of real-world power networks; however, such data is confidential due to important security concerns. Thus, power grid synthesis (PGS), i.e., creating realistic power grids that imitate actual power networks, has gained significant attention. In this letter, we cas…
Diffusion models outperform GANs in image synthesis quality.
problem Improving image synthesis quality using generative models.
method Developed and optimized diffusion models, and introduced classifier guidance for conditional synthesis.
result Achieved superior image synthesis quality with diffusion models, matching or exceeding GANs in FID scores.
Develops BPDS for better financial portfolio decisions.
problem Model uncertainty in financial time series forecasting.
method Bayesian dynamic modelling and predictive decision synthesis.
result Improved predictive and decision outcomes compared to traditional Bayesian analysis.
LLMs optimize quantum circuits by iteratively improving proposals with feedback and memory traces.
problem Optimizing quantum circuits using large language models (LLMs) under black-box evaluation.
method Closed-loop, test-time optimization with LLMs, score-difference feedback, and restart-from-the-best sampling.
result The approach improves circuit synthesis performance and success rate, especially for larger qubit settings.
In this paper we demonstrate speech synthesis using different electroencephalography (EEG) feature sets recently introduced in [1]. We make use of a recurrent neural network (RNN) regression model to predict acoustic features directly from EEG features. We demonstrate our results using EEG features recorded in parallel…
Speech-driven visual speech synthesis involves mapping features extracted from acoustic speech to the corresponding lip animation controls for a face model. This mapping can take many forms, but a powerful approach is to use deep neural networks (DNNs). However, a limitation is the lack of synchronized audio, video, an…
WaveCycleGAN has recently been proposed to bridge the gap between natural and synthesized speech waveforms in statistical parametric speech synthesis and provides fast inference with a moving average model rather than an autoregressive model and high-quality speech synthesis with the adversarial training. However, the …
Model for directed synthesis of audio textures using multi-scale RNNs.
problem Challenges in modeling complex audio textures with traditional methods.
method Combining multi-scale RNNs with a conditioning strategy for user-directed synthesis.
result Demonstrated improved performance on various audio texture datasets.
We present a program synthesis-oriented dataset consisting of human written problem statements and solutions for these problems. The problem statements were collected via crowdsourcing and the program solutions were extracted from human-written solutions in programming competitions, accompanied by input/output examples…
Proposes a synthesis algorithm using Conformal Prediction for improved Deep Learning performance.
problem Assessing the quality of synthesised data for high-stake domains.
method Conformal Prediction framework for generating data from high-confidence feature space regions.
result Training sets extended with confident synthesised data improved Deep Learning performance by up to 61 percentage points F1-score.
InVAErt networks use data-driven methods for system synthesis and identifiability analysis.
problem Model synthesis and identifiability analysis for complex systems.
method Deterministic encoder and decoder, normalizing flow, variational encoder, loss function penalty coefficients, latent space sampling.
result Validation through various system types, demonstrating effectiveness of the framework.
Generative adversarial networks (GANs) are a recent approach to train generative models of data, which have been shown to work particularly well on image data. In the current paper we introduce a new model for texture synthesis based on GAN learning. By extending the input noise distribution space from a single vector …
This paper improves speech synthesis using a DGP with SRU for naturalness.
problem Improving naturalness in synthetic speech.
method Deep Gaussian process with a recurrent architecture using SRU.
result SRU-DGP outperforms other models in naturalness of synthetic speech.
The study examines optimal synthesis in a radially symmetric Grushin space with conditions on the weight function.
problem Optimal synthesis in a radially symmetric Grushin space with a weight function.
method Analysis of the geometry of R3 with a weighted Carnot-Carathéodory metric, providing conditions for Grushin-like structure, and describing optimal synthesis. result Sufficient conditions on the weight function ensure a Grushin-like structure, and the candidate cut time coincides with the true cut time in the integrable case.
Leveraging new data sources is a key step in accelerating the pace of materials design and discovery. To complement the strides in synthesis planning driven by historical, experimental, and computed data, we present an automated method for connecting scientific literature to synthesis insights. Starting from natural la…
Bayesian spatial predictive synthesis improves spatial data predictions.
problem Model misspecification and heterogeneity in spatial data.
method Bayesian ensemble methodology capturing spatially-varying model uncertainty and performance heterogeneity.
result Synthesized predictions outperform standard methods in accuracy and uncertainty quantification.
Principles of financial product synthesis from a few basic financial products constitute an interesting research topic inspired by Islamic finance. We make an effort to answer general questions that should be answered before starting to investigate the main issues concerning this topic with the formalization of financi…