arXiv subjects

Christian Feldmann

Publications and source records attributed to Christian Feldmann.

6 recordsLinked to original sources

arXiv2025

Deep Learning Foundation Models from Classical Molecular Descriptors

Fast and accurate data-driven prediction of molecular properties is pivotal to scientific advancements across myriad chemical domains. Deep learning methods have recently garnered much attention, despite their inability to outperform classical machine learning methods when tested on practical, real-world benchmarks with limited training data. This study seeks to bridge this gap with CheMeleon, a O(10M) parameter foundation model that enables directed message-passing neural networks to finally exceed the performance of classical methods. Evaluated on 58 benchmark datasets from Polaris and MoleculeACE, CheMeleon achieves a win rate of 75% on Polaris tasks, outperforming baselines like Random Forest (68%), fastprop (36%), and Chemprop (32%), and a 97% win rate on MoleculeACE assays, surpassing Random Forest (50%) and other foundation models. Unlike conventional pre-training approaches that rely on noisy experimental data or biased quantum mechanical simulations, CheMeleon utilizes low-noise molecular descriptors to learn rich and highly transferable molecular representations, suggesting a new avenue for foundation model pre-training.

cs.LG↗

arXiv2023

Augmenting optimization-based molecular design with graph neural networks

Computer-aided molecular design (CAMD) studies quantitative structure-property relationships and discovers desired molecules using optimization algorithms. With the emergence of machine learning models, CAMD score functions may be replaced by various surrogates to automatically learn the structure-property relationships. Due to their outstanding performance on graph domains, graph neural networks (GNNs) have recently appeared frequently in CAMD. But using GNNs introduces new optimization challenges. This paper formulates GNNs using mixed-integer programming and then integrates this GNN formulation into the optimization and machine learning toolkit OMLT. To characterize and formulate molecules, we inherit the well-established mixed-integer optimization formulation for CAMD and propose symmetry-breaking constraints to remove symmetric solutions caused by graph isomorphism. In two case studies, we investigate fragment-based odorant molecular design with more practical requirements to test the compatibility and performance of our approaches.

cs.CE↗

arXiv2023

Optimizing over trained GNNs via symmetry breaking

Optimization over trained machine learning models has applications including: verification, minimizing neural acquisition functions, and integrating a trained surrogate into a larger decision-making problem. This paper formulates and solves optimization problems constrained by trained graph neural networks (GNNs). To circumvent the symmetry issue caused by graph isomorphism, we propose two types of symmetry-breaking constraints: one indexing a node 0 and one indexing the remaining nodes by lexicographically ordering their neighbor sets. To guarantee that adding these constraints will not remove all symmetric solutions, we construct a graph indexing algorithm and prove that the resulting graph indexing satisfies the proposed symmetry-breaking constraints. For the classical GNN architectures considered in this paper, optimizing over a GNN with a fixed graph is equivalent to optimizing over a dense neural network. Thus, we study the case where the input graph is not fixed, implying that each edge is a decision variable, and develop two mixed-integer optimization formulations. To test our symmetry-breaking strategies and optimization formulations, we consider an application in molecular design.

math.OC↗

arXiv2023

Green Video Complexity Analysis for Efficient Encoding in Adaptive Video Streaming

For adaptive streaming applications, low-complexity and accurate video complexity features are necessary to analyze the video content in real time, which ensures fast and compression-efficient video streaming without disruptions. State-of-the-art video complexity features are Spatial Information (SI) and Temporal Information (TI) features which do not correlate well with the encoding parameters in adaptive streaming applications. To this light, Video Complexity Analyzer (VCA) was introduced, determining the features based on Discrete Cosine Transform (DCT)-energy. This paper presents optimizations on VCA for faster and energy-efficient video complexity analysis. Experimental results show that VCA v2.0, using eight CPU threads, Single Instruction Multiple Data (SIMD), and low-pass DCT optimization, determines seven complexity features of Ultra High Definition 8-bit videos with better accuracy at a speed of up to 292.68 fps and an energy consumption of 97.06% lower than the reference SITI implementation.

cs.MM↗

arXiv2022

Fast multi-encoding to reduce the cost of video streaming

The growth in video Internet traffic and advancements in video attributes such as framerate, resolution, and bit-depth boost the demand to devise a large-scale, highly efficient video encoding environment. This is even more essential for Dynamic Adaptive Streaming over HTTP (DASH)-based content provisioning as it requires encoding numerous representations of the same video content. High Efficiency Video Coding (HEVC) is one standard video codec that significantly improves encoding efficiency over its predecessor Advanced Video Coding (AVC). This improvement is achieved at the expense of significantly increased time complexity, which is a challenge for content and service providers. As various representations are the same video content encoded at different bitrates or resolutions, the encoding analysis information from the already encoded representations can be shared to accelerate the encoding of other representations. Several state-of-the-art schemes first encode a single representation, called a reference representation. During this encoding, the encoder creates analysis metadata with information such as the slicetype decisions, CU, PU, TU partitioning, and the HEVC bitstream itself. The remaining representations, called dependent representations, analyze the above metadata and then reuse it to skip searching some partitioning, thus, reducing the computational complexity. With the emergence of cloud-based encoding services, video encoding is accelerated by utilizing an increased number of resources, i.e., with multi-core CPUs, multiple representations can be encoded in parallel. This paper presents an overview of a wide range of multi-encoding schemes with and without the support of machine learning approaches integrated into the HEVC Test Model (HM) and x265, respectively.

cs.MM↗

arXiv2018

Multi-Codec DASH Dataset

The number of bandwidth-hungry applications and services is constantly growing. HTTP adaptive streaming of audio-visual content accounts for the majority of today's internet traffic. Although the internet bandwidth increases also constantly, audio-visual compression technology is inevitable and we are currently facing the challenge to be confronted with multiple video codecs. This paper proposes a multi-codec DASH dataset comprising AVC, HEVC, VP9, and AV1 in order to enable interoperability testing and streaming experiments for the efficient usage of these codecs under various conditions. We adopt state of the art encoding and packaging options and also provide basic quality metrics along with the DASH segments. Additionally, we briefly introduce a multi-codec DASH scheme and possible usage scenarios. Finally, we provide a preliminary evaluation of the encoding efficiency in the context of HTTP adaptive streaming services and applications.

cs.MM↗